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: 27-Dec-04 00:05:54 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_18.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_18.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_18.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_18.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/at1g16640/9valid/7e/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:26-Dec-04 23:41:46 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(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/at1g16640/9valid/7e/analyzed_input/analyzed_18.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2546.57 COOR>REMARK E-NOE_restraints: 26.7072 COOR>REMARK E-CDIH_restraints: 3.55747 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.073806E-02 COOR>REMARK RMS-CDIH_restraints: 0.64353 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 4 15 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:26-Dec-04 23:57:54 created by user: COOR>ATOM 1 HA MET 1 1.401 -0.254 -2.050 1.00 0.00 COOR>ATOM 2 CB MET 1 2.651 1.395 -1.494 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 20:30:57 $ X-PLOR>!$RCSfile: waterrefine18.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.189000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.558000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.669000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -30.987000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 40.887000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.376000 X-PLOR>evaluate ($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= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1695(MAXA= 36000) NBOND= 1713(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1710(MAXA= 36000) NBOND= 1723(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 115(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2358(MAXA= 36000) NBOND= 2155(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1710(MAXA= 36000) NBOND= 1723(MAXB= 36000) NTHETA= 3075(MAXT= 36000) NGRP= 115(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2358(MAXA= 36000) NBOND= 2155(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1797(MAXA= 36000) NBOND= 1781(MAXB= 36000) NTHETA= 3104(MAXT= 36000) NGRP= 144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2445(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3320(MAXT= 36000) NGRP= 360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1983(MAXA= 36000) NBOND= 1905(MAXB= 36000) NTHETA= 3166(MAXT= 36000) NGRP= 206(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2631(MAXA= 36000) NBOND= 2337(MAXB= 36000) NTHETA= 3382(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2175(MAXA= 36000) NBOND= 2033(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 270(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2823(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 486(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2175(MAXA= 36000) NBOND= 2033(MAXB= 36000) NTHETA= 3230(MAXT= 36000) NGRP= 270(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2823(MAXA= 36000) NBOND= 2465(MAXB= 36000) NTHETA= 3446(MAXT= 36000) NGRP= 486(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2346(MAXA= 36000) NBOND= 2147(MAXB= 36000) NTHETA= 3287(MAXT= 36000) NGRP= 327(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2994(MAXA= 36000) NBOND= 2579(MAXB= 36000) NTHETA= 3503(MAXT= 36000) NGRP= 543(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2481(MAXA= 36000) NBOND= 2237(MAXB= 36000) NTHETA= 3332(MAXT= 36000) NGRP= 372(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3129(MAXA= 36000) NBOND= 2669(MAXB= 36000) NTHETA= 3548(MAXT= 36000) NGRP= 588(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2592(MAXA= 36000) NBOND= 2311(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3240(MAXA= 36000) NBOND= 2743(MAXB= 36000) NTHETA= 3585(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2592(MAXA= 36000) NBOND= 2311(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3240(MAXA= 36000) NBOND= 2743(MAXB= 36000) NTHETA= 3585(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2592(MAXA= 36000) NBOND= 2311(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3240(MAXA= 36000) NBOND= 2743(MAXB= 36000) NTHETA= 3585(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2592(MAXA= 36000) NBOND= 2311(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3240(MAXA= 36000) NBOND= 2743(MAXB= 36000) NTHETA= 3585(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2592(MAXA= 36000) NBOND= 2311(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3240(MAXA= 36000) NBOND= 2743(MAXB= 36000) NTHETA= 3585(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2592(MAXA= 36000) NBOND= 2311(MAXB= 36000) NTHETA= 3369(MAXT= 36000) NGRP= 409(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3240(MAXA= 36000) NBOND= 2743(MAXB= 36000) NTHETA= 3585(MAXT= 36000) NGRP= 625(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2607(MAXA= 36000) NBOND= 2321(MAXB= 36000) NTHETA= 3374(MAXT= 36000) NGRP= 414(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3255(MAXA= 36000) NBOND= 2753(MAXB= 36000) NTHETA= 3590(MAXT= 36000) NGRP= 630(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2796(MAXA= 36000) NBOND= 2447(MAXB= 36000) NTHETA= 3437(MAXT= 36000) NGRP= 477(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3444(MAXA= 36000) NBOND= 2879(MAXB= 36000) NTHETA= 3653(MAXT= 36000) NGRP= 693(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2943(MAXA= 36000) NBOND= 2545(MAXB= 36000) NTHETA= 3486(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3591(MAXA= 36000) NBOND= 2977(MAXB= 36000) NTHETA= 3702(MAXT= 36000) NGRP= 742(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2943(MAXA= 36000) NBOND= 2545(MAXB= 36000) NTHETA= 3486(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3591(MAXA= 36000) NBOND= 2977(MAXB= 36000) NTHETA= 3702(MAXT= 36000) NGRP= 742(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3084(MAXA= 36000) NBOND= 2639(MAXB= 36000) NTHETA= 3533(MAXT= 36000) NGRP= 573(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3732(MAXA= 36000) NBOND= 3071(MAXB= 36000) NTHETA= 3749(MAXT= 36000) NGRP= 789(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3147(MAXA= 36000) NBOND= 2681(MAXB= 36000) NTHETA= 3554(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3795(MAXA= 36000) NBOND= 3113(MAXB= 36000) NTHETA= 3770(MAXT= 36000) NGRP= 810(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3306(MAXA= 36000) NBOND= 2787(MAXB= 36000) NTHETA= 3607(MAXT= 36000) NGRP= 647(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3954(MAXA= 36000) NBOND= 3219(MAXB= 36000) NTHETA= 3823(MAXT= 36000) NGRP= 863(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3381(MAXA= 36000) NBOND= 2837(MAXB= 36000) NTHETA= 3632(MAXT= 36000) NGRP= 672(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4029(MAXA= 36000) NBOND= 3269(MAXB= 36000) NTHETA= 3848(MAXT= 36000) NGRP= 888(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3429(MAXA= 36000) NBOND= 2869(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4077(MAXA= 36000) NBOND= 3301(MAXB= 36000) NTHETA= 3864(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3627(MAXA= 36000) NBOND= 3001(MAXB= 36000) NTHETA= 3714(MAXT= 36000) NGRP= 754(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4275(MAXA= 36000) NBOND= 3433(MAXB= 36000) NTHETA= 3930(MAXT= 36000) NGRP= 970(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3894(MAXA= 36000) NBOND= 3179(MAXB= 36000) NTHETA= 3803(MAXT= 36000) NGRP= 843(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4542(MAXA= 36000) NBOND= 3611(MAXB= 36000) NTHETA= 4019(MAXT= 36000) NGRP= 1059(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3918(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3918(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3918(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3918(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3918(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 3811(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4566(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 4027(MAXT= 36000) NGRP= 1067(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3939(MAXA= 36000) NBOND= 3209(MAXB= 36000) NTHETA= 3818(MAXT= 36000) NGRP= 858(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4587(MAXA= 36000) NBOND= 3641(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1074(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4131(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 3882(MAXT= 36000) NGRP= 922(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4212(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 3909(MAXT= 36000) NGRP= 949(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4212(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 3909(MAXT= 36000) NGRP= 949(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4860(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 1165(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4302(MAXA= 36000) NBOND= 3451(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 979(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4950(MAXA= 36000) NBOND= 3883(MAXB= 36000) NTHETA= 4155(MAXT= 36000) NGRP= 1195(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4503(MAXA= 36000) NBOND= 3585(MAXB= 36000) NTHETA= 4006(MAXT= 36000) NGRP= 1046(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5151(MAXA= 36000) NBOND= 4017(MAXB= 36000) NTHETA= 4222(MAXT= 36000) NGRP= 1262(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5343(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5343(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5343(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4776(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1137(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5424(MAXA= 36000) NBOND= 4199(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 1353(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4863(MAXA= 36000) NBOND= 3825(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5511(MAXA= 36000) NBOND= 4257(MAXB= 36000) NTHETA= 4342(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4863(MAXA= 36000) NBOND= 3825(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5511(MAXA= 36000) NBOND= 4257(MAXB= 36000) NTHETA= 4342(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4863(MAXA= 36000) NBOND= 3825(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5511(MAXA= 36000) NBOND= 4257(MAXB= 36000) NTHETA= 4342(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4863(MAXA= 36000) NBOND= 3825(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5511(MAXA= 36000) NBOND= 4257(MAXB= 36000) NTHETA= 4342(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4863(MAXA= 36000) NBOND= 3825(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5511(MAXA= 36000) NBOND= 4257(MAXB= 36000) NTHETA= 4342(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4863(MAXA= 36000) NBOND= 3825(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5511(MAXA= 36000) NBOND= 4257(MAXB= 36000) NTHETA= 4342(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4863(MAXA= 36000) NBOND= 3825(MAXB= 36000) NTHETA= 4126(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5511(MAXA= 36000) NBOND= 4257(MAXB= 36000) NTHETA= 4342(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5532(MAXA= 36000) NBOND= 4271(MAXB= 36000) NTHETA= 4349(MAXT= 36000) NGRP= 1389(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5562(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 4359(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4914(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4914 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/at1g16640/9valid/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 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 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 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 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 3 atoms have been selected out of 4914 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 1 atoms have been selected out of 4914 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4914 SELRPN: 2 atoms have been selected out of 4914 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/at1g16640/9valid/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4914 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4914 force-constant= 1 140 27 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3237 atoms have been selected out of 4914 SELRPN: 3237 atoms have been selected out of 4914 SELRPN: 3237 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4914 SELRPN: 1677 atoms have been selected out of 4914 SELRPN: 1677 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4914 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9711 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12634 exclusions, 4287 interactions(1-4) and 8347 GB exclusions NBONDS: found 471144 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8615.812 grad(E)=20.186 E(BOND)=472.166 E(ANGL)=272.199 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1014.015 E(ELEC)=-11107.089 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8703.400 grad(E)=19.297 E(BOND)=477.146 E(ANGL)=279.507 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1005.386 E(ELEC)=-11198.336 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8818.105 grad(E)=18.978 E(BOND)=554.813 E(ANGL)=391.383 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=980.242 E(ELEC)=-11477.441 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8959.870 grad(E)=18.371 E(BOND)=663.313 E(ANGL)=323.870 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=960.502 E(ELEC)=-11640.451 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9020.334 grad(E)=18.531 E(BOND)=862.344 E(ANGL)=281.498 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=938.935 E(ELEC)=-11836.006 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9211.222 grad(E)=18.330 E(BOND)=896.317 E(ANGL)=282.891 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=940.686 E(ELEC)=-12064.012 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9342.958 grad(E)=19.230 E(BOND)=1159.724 E(ANGL)=299.603 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=955.804 E(ELEC)=-12490.987 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9669.465 grad(E)=20.696 E(BOND)=1038.593 E(ANGL)=349.133 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=991.735 E(ELEC)=-12781.822 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9669.528 grad(E)=20.767 E(BOND)=1038.515 E(ANGL)=352.273 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=992.589 E(ELEC)=-12785.801 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10019.411 grad(E)=19.576 E(BOND)=1014.642 E(ANGL)=343.468 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1030.305 E(ELEC)=-13140.723 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10020.424 grad(E)=19.421 E(BOND)=1009.862 E(ANGL)=333.124 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1027.148 E(ELEC)=-13123.454 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10147.171 grad(E)=18.737 E(BOND)=805.520 E(ANGL)=315.138 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1017.512 E(ELEC)=-13018.237 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10153.468 grad(E)=18.381 E(BOND)=832.209 E(ANGL)=299.627 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1018.936 E(ELEC)=-13037.137 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10210.818 grad(E)=18.137 E(BOND)=755.086 E(ANGL)=284.961 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1015.973 E(ELEC)=-12999.734 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10226.411 grad(E)=18.329 E(BOND)=706.303 E(ANGL)=288.219 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1013.807 E(ELEC)=-12967.636 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10274.600 grad(E)=18.484 E(BOND)=646.694 E(ANGL)=356.619 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=999.213 E(ELEC)=-13010.022 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10278.094 grad(E)=18.261 E(BOND)=656.329 E(ANGL)=331.994 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1001.974 E(ELEC)=-13001.286 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10349.040 grad(E)=18.191 E(BOND)=623.014 E(ANGL)=329.525 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=995.351 E(ELEC)=-13029.827 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0015 ----------------------- | Etotal =-10441.432 grad(E)=18.759 E(BOND)=622.206 E(ANGL)=331.401 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=986.738 E(ELEC)=-13114.673 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10637.168 grad(E)=18.849 E(BOND)=720.422 E(ANGL)=307.225 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=961.294 E(ELEC)=-13359.006 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10645.132 grad(E)=19.212 E(BOND)=762.757 E(ANGL)=319.980 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=959.041 E(ELEC)=-13419.806 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471303 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10675.923 grad(E)=19.499 E(BOND)=1127.495 E(ANGL)=345.057 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=936.795 E(ELEC)=-13818.166 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10756.802 grad(E)=18.182 E(BOND)=916.979 E(ANGL)=287.805 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=942.898 E(ELEC)=-13637.381 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10791.602 grad(E)=18.084 E(BOND)=857.815 E(ANGL)=286.107 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=940.911 E(ELEC)=-13609.332 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10818.618 grad(E)=18.305 E(BOND)=774.765 E(ANGL)=291.570 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=937.580 E(ELEC)=-13555.430 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10859.320 grad(E)=18.444 E(BOND)=692.459 E(ANGL)=339.624 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=942.689 E(ELEC)=-13566.988 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10864.786 grad(E)=18.188 E(BOND)=709.607 E(ANGL)=315.490 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=941.151 E(ELEC)=-13563.930 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10918.125 grad(E)=18.127 E(BOND)=670.349 E(ANGL)=321.637 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=949.138 E(ELEC)=-13592.145 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0013 ----------------------- | Etotal =-10979.966 grad(E)=18.616 E(BOND)=625.713 E(ANGL)=355.697 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=978.028 E(ELEC)=-13672.301 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-11098.016 grad(E)=18.500 E(BOND)=749.928 E(ANGL)=304.927 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1027.871 E(ELEC)=-13913.638 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11098.548 grad(E)=18.441 E(BOND)=737.766 E(ANGL)=305.098 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1023.863 E(ELEC)=-13898.171 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-11157.021 grad(E)=18.418 E(BOND)=798.809 E(ANGL)=307.025 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1037.242 E(ELEC)=-14032.993 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-11161.685 grad(E)=18.205 E(BOND)=776.068 E(ANGL)=299.301 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1033.866 E(ELEC)=-14003.817 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-11197.192 grad(E)=18.108 E(BOND)=801.918 E(ANGL)=298.039 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1038.283 E(ELEC)=-14068.329 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11197.458 grad(E)=18.138 E(BOND)=805.967 E(ANGL)=299.360 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1038.746 E(ELEC)=-14074.428 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11240.810 grad(E)=18.086 E(BOND)=768.809 E(ANGL)=296.780 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1040.393 E(ELEC)=-14079.689 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0008 ----------------------- | Etotal =-11265.941 grad(E)=18.401 E(BOND)=732.130 E(ANGL)=311.475 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1044.586 E(ELEC)=-14087.029 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 471827 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-11350.207 grad(E)=18.264 E(BOND)=790.487 E(ANGL)=313.199 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1079.028 E(ELEC)=-14265.817 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-11352.536 grad(E)=18.394 E(BOND)=810.378 E(ANGL)=319.293 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1087.318 E(ELEC)=-14302.422 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11417.602 grad(E)=18.350 E(BOND)=828.367 E(ANGL)=302.689 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1119.192 E(ELEC)=-14400.747 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | 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 | ------------------------------------------------------------------------------- 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 4914 X-PLOR> vector do (refx=x) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4914 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4914 SELRPN: 0 atoms have been selected out of 4914 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14742 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12634 exclusions, 4287 interactions(1-4) and 8347 GB exclusions NBONDS: found 471924 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 =-11417.602 grad(E)=18.350 E(BOND)=828.367 E(ANGL)=302.689 | | E(DIHE)=687.553 E(IMPR)=15.079 E(VDW )=1119.192 E(ELEC)=-14400.747 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11435.782 grad(E)=18.011 E(BOND)=813.105 E(ANGL)=301.134 | | E(DIHE)=687.496 E(IMPR)=15.124 E(VDW )=1117.781 E(ELEC)=-14400.621 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=26.670 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11584.147 grad(E)=15.023 E(BOND)=689.695 E(ANGL)=288.185 | | E(DIHE)=686.983 E(IMPR)=15.557 E(VDW )=1105.247 E(ELEC)=-14399.489 | | E(HARM)=0.049 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=26.340 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11918.728 grad(E)=7.456 E(BOND)=446.582 E(ANGL)=251.650 | | E(DIHE)=684.392 E(IMPR)=15.988 E(VDW )=1047.922 E(ELEC)=-14393.928 | | E(HARM)=1.434 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=24.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12048.482 grad(E)=5.044 E(BOND)=369.926 E(ANGL)=240.249 | | E(DIHE)=683.550 E(IMPR)=15.572 E(VDW )=1009.590 E(ELEC)=-14394.437 | | E(HARM)=1.875 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=22.931 | | 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= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-12079.719 grad(E)=6.765 E(BOND)=360.194 E(ANGL)=236.430 | | E(DIHE)=682.451 E(IMPR)=47.026 E(VDW )=963.122 E(ELEC)=-14395.054 | | E(HARM)=3.194 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=20.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12189.811 grad(E)=6.168 E(BOND)=325.478 E(ANGL)=192.571 | | E(DIHE)=680.019 E(IMPR)=119.225 E(VDW )=881.757 E(ELEC)=-14414.540 | | E(HARM)=6.969 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=15.858 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-12034.584 grad(E)=14.247 E(BOND)=512.846 E(ANGL)=238.197 | | E(DIHE)=677.166 E(IMPR)=143.088 E(VDW )=798.494 E(ELEC)=-14439.054 | | E(HARM)=16.770 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=11.289 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12350.795 grad(E)=4.955 E(BOND)=291.954 E(ANGL)=187.238 | | E(DIHE)=677.524 E(IMPR)=105.043 E(VDW )=809.351 E(ELEC)=-14450.540 | | E(HARM)=12.929 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=12.109 | | 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= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-12354.394 grad(E)=5.686 E(BOND)=303.015 E(ANGL)=190.205 | | E(DIHE)=677.105 E(IMPR)=104.305 E(VDW )=797.998 E(ELEC)=-14456.813 | | E(HARM)=14.341 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=11.559 | | 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 471931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12434.380 grad(E)=7.005 E(BOND)=338.003 E(ANGL)=190.378 | | E(DIHE)=674.125 E(IMPR)=90.934 E(VDW )=745.552 E(ELEC)=-14507.719 | | E(HARM)=22.578 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=9.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-12442.130 grad(E)=5.505 E(BOND)=309.846 E(ANGL)=186.695 | | E(DIHE)=674.792 E(IMPR)=93.010 E(VDW )=756.800 E(ELEC)=-14496.050 | | E(HARM)=20.341 E(CDIH)=2.896 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12536.653 grad(E)=4.403 E(BOND)=307.412 E(ANGL)=185.951 | | E(DIHE)=672.089 E(IMPR)=89.356 E(VDW )=721.861 E(ELEC)=-14551.779 | | E(HARM)=28.244 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=8.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12537.229 grad(E)=4.764 E(BOND)=313.302 E(ANGL)=186.669 | | E(DIHE)=671.864 E(IMPR)=89.228 E(VDW )=719.113 E(ELEC)=-14556.476 | | E(HARM)=29.007 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=8.003 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-12621.904 grad(E)=3.431 E(BOND)=324.407 E(ANGL)=196.534 | | E(DIHE)=669.765 E(IMPR)=85.877 E(VDW )=687.948 E(ELEC)=-14635.193 | | E(HARM)=40.378 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=6.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-12623.502 grad(E)=3.940 E(BOND)=335.096 E(ANGL)=199.732 | | E(DIHE)=669.443 E(IMPR)=85.788 E(VDW )=683.434 E(ELEC)=-14647.673 | | E(HARM)=42.444 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=6.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12689.981 grad(E)=3.488 E(BOND)=335.542 E(ANGL)=202.092 | | E(DIHE)=667.601 E(IMPR)=90.372 E(VDW )=660.759 E(ELEC)=-14707.644 | | E(HARM)=53.716 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=6.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-12691.930 grad(E)=4.093 E(BOND)=344.388 E(ANGL)=204.446 | | E(DIHE)=667.233 E(IMPR)=91.492 E(VDW )=656.532 E(ELEC)=-14719.838 | | E(HARM)=56.279 E(CDIH)=1.341 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12760.430 grad(E)=4.181 E(BOND)=341.424 E(ANGL)=201.614 | | E(DIHE)=665.875 E(IMPR)=93.178 E(VDW )=632.357 E(ELEC)=-14772.373 | | E(HARM)=69.797 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=5.877 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12760.433 grad(E)=4.205 E(BOND)=341.717 E(ANGL)=201.653 | | E(DIHE)=665.868 E(IMPR)=93.194 E(VDW )=632.228 E(ELEC)=-14772.680 | | E(HARM)=69.885 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=5.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12829.686 grad(E)=3.332 E(BOND)=313.974 E(ANGL)=195.441 | | E(DIHE)=665.796 E(IMPR)=93.964 E(VDW )=623.945 E(ELEC)=-14811.255 | | E(HARM)=79.903 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=6.057 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12829.716 grad(E)=3.396 E(BOND)=314.380 E(ANGL)=195.642 | | E(DIHE)=665.797 E(IMPR)=94.010 E(VDW )=623.802 E(ELEC)=-14812.070 | | E(HARM)=80.149 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=6.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12888.023 grad(E)=3.075 E(BOND)=292.431 E(ANGL)=191.870 | | E(DIHE)=665.585 E(IMPR)=93.706 E(VDW )=620.845 E(ELEC)=-14850.582 | | E(HARM)=90.006 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=6.440 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12889.699 grad(E)=3.646 E(BOND)=295.703 E(ANGL)=192.782 | | E(DIHE)=665.552 E(IMPR)=93.769 E(VDW )=620.486 E(ELEC)=-14858.350 | | E(HARM)=92.217 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=6.534 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12935.786 grad(E)=4.127 E(BOND)=301.115 E(ANGL)=182.964 | | E(DIHE)=664.956 E(IMPR)=94.983 E(VDW )=619.454 E(ELEC)=-14915.661 | | E(HARM)=107.660 E(CDIH)=1.770 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-12938.348 grad(E)=3.299 E(BOND)=291.581 E(ANGL)=182.842 | | E(DIHE)=665.060 E(IMPR)=94.669 E(VDW )=619.384 E(ELEC)=-14904.945 | | E(HARM)=104.527 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=6.873 | | 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= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12987.816 grad(E)=2.565 E(BOND)=289.935 E(ANGL)=170.960 | | E(DIHE)=664.599 E(IMPR)=93.240 E(VDW )=622.086 E(ELEC)=-14949.772 | | E(HARM)=112.778 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=6.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-12991.900 grad(E)=3.271 E(BOND)=300.531 E(ANGL)=168.946 | | E(DIHE)=664.433 E(IMPR)=92.893 E(VDW )=623.496 E(ELEC)=-14966.960 | | E(HARM)=116.305 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=6.999 | | 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= 29 ------ stepsize= 0.0007 ----------------------- | Etotal =-13014.968 grad(E)=4.907 E(BOND)=351.400 E(ANGL)=174.942 | | E(DIHE)=663.164 E(IMPR)=88.763 E(VDW )=623.053 E(ELEC)=-15055.558 | | E(HARM)=131.036 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=6.778 | | 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= 30 ------ stepsize= -0.0002 ----------------------- | Etotal =-13026.063 grad(E)=2.909 E(BOND)=318.199 E(ANGL)=169.128 | | E(DIHE)=663.616 E(IMPR)=90.078 E(VDW )=622.823 E(ELEC)=-15023.442 | | E(HARM)=125.361 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=6.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-13066.455 grad(E)=2.169 E(BOND)=320.642 E(ANGL)=168.111 | | E(DIHE)=662.311 E(IMPR)=88.828 E(VDW )=621.783 E(ELEC)=-15070.532 | | E(HARM)=134.600 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=6.542 | | 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= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-13077.567 grad(E)=3.211 E(BOND)=340.482 E(ANGL)=171.404 | | E(DIHE)=661.196 E(IMPR)=88.171 E(VDW )=621.613 E(ELEC)=-15111.460 | | E(HARM)=143.299 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=6.371 | | 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= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-13116.687 grad(E)=3.897 E(BOND)=340.059 E(ANGL)=180.180 | | E(DIHE)=659.597 E(IMPR)=84.931 E(VDW )=630.635 E(ELEC)=-15179.222 | | E(HARM)=159.588 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=6.336 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-13119.000 grad(E)=3.131 E(BOND)=332.873 E(ANGL)=176.630 | | E(DIHE)=659.901 E(IMPR)=85.397 E(VDW )=628.702 E(ELEC)=-15166.208 | | E(HARM)=156.211 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=6.322 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13147.201 grad(E)=3.160 E(BOND)=323.246 E(ANGL)=186.991 | | E(DIHE)=658.550 E(IMPR)=84.090 E(VDW )=634.870 E(ELEC)=-15208.466 | | E(HARM)=166.061 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=6.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-13148.863 grad(E)=2.593 E(BOND)=319.777 E(ANGL)=183.641 | | E(DIHE)=658.805 E(IMPR)=84.271 E(VDW )=633.562 E(ELEC)=-15200.365 | | E(HARM)=164.019 E(CDIH)=1.055 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-13177.846 grad(E)=2.152 E(BOND)=305.121 E(ANGL)=181.253 | | E(DIHE)=657.942 E(IMPR)=82.628 E(VDW )=635.675 E(ELEC)=-15217.036 | | E(HARM)=169.307 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=6.337 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-13180.199 grad(E)=2.801 E(BOND)=306.610 E(ANGL)=181.542 | | E(DIHE)=657.621 E(IMPR)=82.060 E(VDW )=636.590 E(ELEC)=-15223.374 | | E(HARM)=171.462 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=6.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-13214.620 grad(E)=2.645 E(BOND)=294.337 E(ANGL)=182.970 | | E(DIHE)=656.311 E(IMPR)=79.693 E(VDW )=644.089 E(ELEC)=-15262.099 | | E(HARM)=182.574 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=6.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-13214.942 grad(E)=2.912 E(BOND)=295.520 E(ANGL)=183.751 | | E(DIHE)=656.174 E(IMPR)=79.484 E(VDW )=644.958 E(ELEC)=-15266.251 | | E(HARM)=183.863 E(CDIH)=1.113 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13398.805 grad(E)=3.018 E(BOND)=295.520 E(ANGL)=183.751 | | E(DIHE)=656.174 E(IMPR)=79.484 E(VDW )=644.958 E(ELEC)=-15266.251 | | E(HARM)=0.000 E(CDIH)=1.113 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13407.617 grad(E)=2.364 E(BOND)=291.246 E(ANGL)=182.921 | | E(DIHE)=656.052 E(IMPR)=79.467 E(VDW )=644.366 E(ELEC)=-15269.143 | | E(HARM)=0.005 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=6.415 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13419.842 grad(E)=2.281 E(BOND)=291.950 E(ANGL)=181.658 | | E(DIHE)=655.662 E(IMPR)=79.442 E(VDW )=642.516 E(ELEC)=-15278.433 | | E(HARM)=0.095 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=6.317 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13437.192 grad(E)=1.532 E(BOND)=296.945 E(ANGL)=177.948 | | E(DIHE)=655.225 E(IMPR)=80.361 E(VDW )=640.202 E(ELEC)=-15295.139 | | E(HARM)=0.246 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=6.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-13441.440 grad(E)=2.058 E(BOND)=308.793 E(ANGL)=176.284 | | E(DIHE)=654.880 E(IMPR)=81.175 E(VDW )=638.461 E(ELEC)=-15308.465 | | E(HARM)=0.470 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=6.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13464.581 grad(E)=1.896 E(BOND)=322.364 E(ANGL)=171.827 | | E(DIHE)=654.254 E(IMPR)=83.444 E(VDW )=634.820 E(ELEC)=-15339.586 | | E(HARM)=1.173 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=5.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-13467.085 grad(E)=2.588 E(BOND)=334.295 E(ANGL)=171.490 | | E(DIHE)=653.977 E(IMPR)=84.624 E(VDW )=633.333 E(ELEC)=-15353.780 | | E(HARM)=1.654 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=5.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13498.999 grad(E)=2.178 E(BOND)=343.398 E(ANGL)=178.361 | | E(DIHE)=652.634 E(IMPR)=88.820 E(VDW )=625.312 E(ELEC)=-15398.534 | | E(HARM)=3.951 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=5.754 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-13501.059 grad(E)=2.754 E(BOND)=351.531 E(ANGL)=182.754 | | E(DIHE)=652.209 E(IMPR)=90.463 E(VDW )=623.026 E(ELEC)=-15413.156 | | E(HARM)=4.985 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=5.735 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13532.040 grad(E)=2.518 E(BOND)=337.919 E(ANGL)=201.592 | | E(DIHE)=650.725 E(IMPR)=97.092 E(VDW )=618.426 E(ELEC)=-15455.921 | | E(HARM)=10.405 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=5.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13532.286 grad(E)=2.300 E(BOND)=337.121 E(ANGL)=199.494 | | E(DIHE)=650.842 E(IMPR)=96.470 E(VDW )=618.717 E(ELEC)=-15452.427 | | E(HARM)=9.869 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=5.820 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13552.605 grad(E)=2.522 E(BOND)=316.917 E(ANGL)=213.744 | | E(DIHE)=650.265 E(IMPR)=100.040 E(VDW )=617.769 E(ELEC)=-15472.616 | | E(HARM)=14.420 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=5.884 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13552.664 grad(E)=2.395 E(BOND)=317.097 E(ANGL)=212.861 | | E(DIHE)=650.294 E(IMPR)=99.844 E(VDW )=617.797 E(ELEC)=-15471.574 | | E(HARM)=14.157 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=5.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13577.316 grad(E)=1.955 E(BOND)=297.728 E(ANGL)=226.989 | | E(DIHE)=649.136 E(IMPR)=102.709 E(VDW )=615.649 E(ELEC)=-15495.698 | | E(HARM)=19.463 E(CDIH)=0.816 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13578.312 grad(E)=2.361 E(BOND)=296.809 E(ANGL)=231.277 | | E(DIHE)=648.853 E(IMPR)=103.447 E(VDW )=615.243 E(ELEC)=-15501.657 | | E(HARM)=20.949 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=5.902 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13609.285 grad(E)=2.311 E(BOND)=289.729 E(ANGL)=240.038 | | E(DIHE)=647.486 E(IMPR)=104.670 E(VDW )=616.083 E(ELEC)=-15542.770 | | E(HARM)=28.938 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=5.900 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-13611.191 grad(E)=2.958 E(BOND)=293.365 E(ANGL)=244.248 | | E(DIHE)=647.059 E(IMPR)=105.136 E(VDW )=616.535 E(ELEC)=-15555.938 | | E(HARM)=31.868 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=5.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13654.028 grad(E)=2.713 E(BOND)=301.842 E(ANGL)=249.413 | | E(DIHE)=645.774 E(IMPR)=105.970 E(VDW )=622.270 E(ELEC)=-15632.127 | | E(HARM)=45.667 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=6.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-13658.192 grad(E)=3.668 E(BOND)=315.457 E(ANGL)=254.426 | | E(DIHE)=645.249 E(IMPR)=106.506 E(VDW )=625.136 E(ELEC)=-15665.126 | | E(HARM)=52.603 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=6.247 | | 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 472589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13714.584 grad(E)=2.968 E(BOND)=332.466 E(ANGL)=264.896 | | E(DIHE)=642.878 E(IMPR)=107.375 E(VDW )=636.476 E(ELEC)=-15785.862 | | E(HARM)=79.342 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=6.871 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13716.515 grad(E)=3.518 E(BOND)=343.955 E(ANGL)=269.265 | | E(DIHE)=642.363 E(IMPR)=107.711 E(VDW )=639.443 E(ELEC)=-15813.640 | | E(HARM)=86.356 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=7.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13762.186 grad(E)=3.529 E(BOND)=363.213 E(ANGL)=267.982 | | E(DIHE)=640.560 E(IMPR)=107.594 E(VDW )=656.042 E(ELEC)=-15926.610 | | E(HARM)=120.474 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=7.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13762.898 grad(E)=3.127 E(BOND)=356.638 E(ANGL)=267.289 | | E(DIHE)=640.752 E(IMPR)=107.559 E(VDW )=654.031 E(ELEC)=-15913.921 | | E(HARM)=116.325 E(CDIH)=0.740 E(NCS )=0.000 E(NOE )=7.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13799.803 grad(E)=2.983 E(BOND)=357.800 E(ANGL)=259.167 | | E(DIHE)=640.085 E(IMPR)=106.202 E(VDW )=668.759 E(ELEC)=-15981.397 | | E(HARM)=140.839 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=8.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13799.809 grad(E)=3.020 E(BOND)=358.190 E(ANGL)=259.125 | | E(DIHE)=640.077 E(IMPR)=106.188 E(VDW )=668.963 E(ELEC)=-15982.288 | | E(HARM)=141.183 E(CDIH)=0.508 E(NCS )=0.000 E(NOE )=8.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13841.302 grad(E)=2.544 E(BOND)=340.566 E(ANGL)=249.390 | | E(DIHE)=639.592 E(IMPR)=103.730 E(VDW )=682.756 E(ELEC)=-16031.539 | | E(HARM)=164.807 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=8.634 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-13843.502 grad(E)=3.111 E(BOND)=341.807 E(ANGL)=249.029 | | E(DIHE)=639.464 E(IMPR)=103.158 E(VDW )=687.094 E(ELEC)=-16046.046 | | E(HARM)=172.227 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=8.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-13869.901 grad(E)=3.711 E(BOND)=321.270 E(ANGL)=247.573 | | E(DIHE)=638.263 E(IMPR)=101.771 E(VDW )=704.178 E(ELEC)=-16096.450 | | E(HARM)=203.482 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=9.054 | | 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= 29 ------ stepsize= -0.0002 ----------------------- | Etotal =-13874.510 grad(E)=2.630 E(BOND)=318.723 E(ANGL)=245.325 | | E(DIHE)=638.584 E(IMPR)=101.965 E(VDW )=699.040 E(ELEC)=-16082.169 | | E(HARM)=194.236 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=8.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13895.908 grad(E)=2.153 E(BOND)=307.914 E(ANGL)=244.734 | | E(DIHE)=638.124 E(IMPR)=100.942 E(VDW )=707.569 E(ELEC)=-16112.548 | | E(HARM)=207.648 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=9.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13895.913 grad(E)=2.180 E(BOND)=307.995 E(ANGL)=244.783 | | E(DIHE)=638.117 E(IMPR)=100.931 E(VDW )=707.712 E(ELEC)=-16113.034 | | E(HARM)=207.871 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=9.011 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13913.439 grad(E)=2.067 E(BOND)=313.175 E(ANGL)=244.577 | | E(DIHE)=637.442 E(IMPR)=100.102 E(VDW )=712.885 E(ELEC)=-16147.267 | | E(HARM)=215.935 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=9.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13913.464 grad(E)=2.146 E(BOND)=313.891 E(ANGL)=244.681 | | E(DIHE)=637.417 E(IMPR)=100.075 E(VDW )=713.094 E(ELEC)=-16148.604 | | E(HARM)=216.260 E(CDIH)=0.703 E(NCS )=0.000 E(NOE )=9.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13930.674 grad(E)=1.863 E(BOND)=331.131 E(ANGL)=242.126 | | E(DIHE)=636.359 E(IMPR)=99.681 E(VDW )=718.406 E(ELEC)=-16193.150 | | E(HARM)=225.031 E(CDIH)=0.758 E(NCS )=0.000 E(NOE )=8.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13930.679 grad(E)=1.893 E(BOND)=331.629 E(ANGL)=242.140 | | E(DIHE)=636.342 E(IMPR)=99.678 E(VDW )=718.500 E(ELEC)=-16193.897 | | E(HARM)=225.184 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=8.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13947.400 grad(E)=1.572 E(BOND)=343.918 E(ANGL)=240.748 | | E(DIHE)=635.473 E(IMPR)=99.230 E(VDW )=721.416 E(ELEC)=-16227.705 | | E(HARM)=229.984 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=8.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-13948.426 grad(E)=1.982 E(BOND)=350.909 E(ANGL)=241.233 | | E(DIHE)=635.204 E(IMPR)=99.150 E(VDW )=722.439 E(ELEC)=-16238.495 | | E(HARM)=231.609 E(CDIH)=0.648 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13964.736 grad(E)=2.064 E(BOND)=360.288 E(ANGL)=247.728 | | E(DIHE)=633.805 E(IMPR)=99.445 E(VDW )=725.066 E(ELEC)=-16279.365 | | E(HARM)=238.930 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=8.697 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-13964.846 grad(E)=1.905 E(BOND)=358.665 E(ANGL)=246.906 | | E(DIHE)=633.908 E(IMPR)=99.401 E(VDW )=724.836 E(ELEC)=-16276.267 | | E(HARM)=238.342 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=8.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13982.021 grad(E)=1.710 E(BOND)=347.998 E(ANGL)=251.069 | | E(DIHE)=632.702 E(IMPR)=99.341 E(VDW )=724.838 E(ELEC)=-16289.941 | | E(HARM)=242.935 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=8.360 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4914 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4914 atoms have been selected out of 4914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15642 -11.18449 18.67098 velocity [A/ps] : 0.01142 -0.01747 -0.00388 ang. mom. [amu A/ps] : 76059.95039 -79899.62023 84165.28580 kin. ener. [Kcal/mol] : 0.13229 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15642 -11.18449 18.67098 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12775.204 E(kin)=1449.752 temperature=98.976 | | Etotal =-14224.956 grad(E)=1.824 E(BOND)=347.998 E(ANGL)=251.069 | | E(DIHE)=632.702 E(IMPR)=99.341 E(VDW )=724.838 E(ELEC)=-16289.941 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=8.360 | | 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 473418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11457.224 E(kin)=1305.990 temperature=89.161 | | Etotal =-12763.214 grad(E)=15.983 E(BOND)=788.089 E(ANGL)=542.911 | | E(DIHE)=631.131 E(IMPR)=119.265 E(VDW )=695.108 E(ELEC)=-16041.466 | | E(HARM)=488.196 E(CDIH)=2.237 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 50 steps ----------------------------- | E(kin)+E(total)=-11942.849 E(kin)=1252.203 temperature=85.489 | | Etotal =-13195.052 grad(E)=13.313 E(BOND)=617.014 E(ANGL)=464.580 | | E(DIHE)=632.208 E(IMPR)=111.439 E(VDW )=735.375 E(ELEC)=-16135.449 | | E(HARM)=367.620 E(CDIH)=1.846 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=418.634 E(kin)=149.527 temperature=10.208 | | Etotal =337.674 grad(E)=2.254 E(BOND)=80.719 E(ANGL)=65.046 | | E(DIHE)=1.184 E(IMPR)=6.198 E(VDW )=22.539 E(ELEC)=87.874 | | E(HARM)=166.351 E(CDIH)=0.817 E(NCS )=0.000 E(NOE )=1.329 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11659.915 E(kin)=1478.051 temperature=100.907 | | Etotal =-13137.966 grad(E)=15.191 E(BOND)=589.499 E(ANGL)=553.578 | | E(DIHE)=624.419 E(IMPR)=122.430 E(VDW )=792.947 E(ELEC)=-16292.750 | | E(HARM)=459.446 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=10.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11537.097 E(kin)=1504.381 temperature=102.705 | | Etotal =-13041.478 grad(E)=14.426 E(BOND)=647.040 E(ANGL)=523.101 | | E(DIHE)=627.096 E(IMPR)=124.172 E(VDW )=745.535 E(ELEC)=-16225.806 | | E(HARM)=504.705 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=10.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.008 E(kin)=99.569 temperature=6.798 | | Etotal =119.598 grad(E)=1.515 E(BOND)=71.260 E(ANGL)=50.000 | | E(DIHE)=1.825 E(IMPR)=4.895 E(VDW )=25.968 E(ELEC)=98.130 | | E(HARM)=28.008 E(CDIH)=0.479 E(NCS )=0.000 E(NOE )=1.133 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11739.973 E(kin)=1378.292 temperature=94.097 | | Etotal =-13118.265 grad(E)=13.870 E(BOND)=632.027 E(ANGL)=493.840 | | E(DIHE)=629.652 E(IMPR)=117.805 E(VDW )=740.455 E(ELEC)=-16180.627 | | E(HARM)=436.163 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=10.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=362.075 E(kin)=178.982 temperature=12.219 | | Etotal =264.689 grad(E)=1.999 E(BOND)=77.603 E(ANGL)=64.975 | | E(DIHE)=2.983 E(IMPR)=8.469 E(VDW )=24.839 E(ELEC)=103.522 | | E(HARM)=137.574 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=1.235 | | 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 474024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11645.577 E(kin)=1534.123 temperature=104.736 | | Etotal =-13179.699 grad(E)=13.137 E(BOND)=613.263 E(ANGL)=466.123 | | E(DIHE)=629.237 E(IMPR)=130.266 E(VDW )=716.330 E(ELEC)=-16206.295 | | E(HARM)=457.443 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=12.508 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11662.892 E(kin)=1464.134 temperature=99.957 | | Etotal =-13127.026 grad(E)=14.033 E(BOND)=635.457 E(ANGL)=509.511 | | E(DIHE)=624.899 E(IMPR)=124.658 E(VDW )=770.813 E(ELEC)=-16256.554 | | E(HARM)=450.804 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=11.119 | | 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)=14.648 E(kin)=84.398 temperature=5.762 | | Etotal =81.391 grad(E)=1.283 E(BOND)=59.901 E(ANGL)=35.388 | | E(DIHE)=1.652 E(IMPR)=1.608 E(VDW )=26.040 E(ELEC)=32.241 | | E(HARM)=7.416 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=0.683 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11714.279 E(kin)=1406.906 temperature=96.050 | | Etotal =-13121.185 grad(E)=13.924 E(BOND)=633.171 E(ANGL)=499.064 | | E(DIHE)=628.068 E(IMPR)=120.090 E(VDW )=750.574 E(ELEC)=-16205.936 | | E(HARM)=441.043 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=10.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=297.978 E(kin)=159.274 temperature=10.874 | | Etotal =221.206 grad(E)=1.794 E(BOND)=72.204 E(ANGL)=57.328 | | E(DIHE)=3.444 E(IMPR)=7.688 E(VDW )=29.020 E(ELEC)=93.660 | | E(HARM)=112.622 E(CDIH)=0.745 E(NCS )=0.000 E(NOE )=1.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11702.337 E(kin)=1397.611 temperature=95.416 | | Etotal =-13099.948 grad(E)=14.691 E(BOND)=684.765 E(ANGL)=500.937 | | E(DIHE)=640.599 E(IMPR)=123.546 E(VDW )=735.342 E(ELEC)=-16255.020 | | E(HARM)=456.665 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=10.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11682.936 E(kin)=1472.913 temperature=100.557 | | Etotal =-13155.849 grad(E)=14.040 E(BOND)=627.522 E(ANGL)=487.838 | | E(DIHE)=635.218 E(IMPR)=127.677 E(VDW )=727.827 E(ELEC)=-16230.161 | | E(HARM)=455.381 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=11.028 | | 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)=14.492 E(kin)=61.232 temperature=4.180 | | Etotal =57.899 grad(E)=0.849 E(BOND)=47.736 E(ANGL)=24.441 | | E(DIHE)=3.557 E(IMPR)=2.532 E(VDW )=13.082 E(ELEC)=16.111 | | E(HARM)=3.662 E(CDIH)=0.649 E(NCS )=0.000 E(NOE )=1.456 | | 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)=-11706.443 E(kin)=1423.408 temperature=97.177 | | Etotal =-13129.851 grad(E)=13.953 E(BOND)=631.758 E(ANGL)=496.257 | | E(DIHE)=629.855 E(IMPR)=121.986 E(VDW )=744.888 E(ELEC)=-16211.992 | | E(HARM)=444.628 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=10.694 | | 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 200 steps ----------------------- | E(kin)+E(total)=258.515 E(kin)=144.154 temperature=9.842 | | Etotal =194.325 grad(E)=1.612 E(BOND)=66.976 E(ANGL)=51.360 | | E(DIHE)=4.653 E(IMPR)=7.532 E(VDW )=27.774 E(ELEC)=82.183 | | E(HARM)=97.748 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=1.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15477 -11.18285 18.67286 velocity [A/ps] : -0.00898 0.00666 0.00845 ang. mom. [amu A/ps] : 93502.08910 -4765.49608 137685.93991 kin. ener. [Kcal/mol] : 0.05770 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: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15477 -11.18285 18.67286 velocity [A/ps] : 0.02491 0.02413 0.01612 ang. mom. [amu A/ps] :-221144.78583 -8136.67867 197920.39593 kin. ener. [Kcal/mol] : 0.42938 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15477 -11.18285 18.67286 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10616.839 E(kin)=2939.773 temperature=200.700 | | Etotal =-13556.613 grad(E)=14.438 E(BOND)=684.765 E(ANGL)=500.937 | | E(DIHE)=640.599 E(IMPR)=123.546 E(VDW )=735.342 E(ELEC)=-16255.020 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=10.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8724.824 E(kin)=2788.194 temperature=190.352 | | Etotal =-11513.018 grad(E)=23.333 E(BOND)=1288.879 E(ANGL)=878.615 | | E(DIHE)=628.516 E(IMPR)=140.476 E(VDW )=683.757 E(ELEC)=-16031.481 | | E(HARM)=882.365 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=13.095 | | 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)=-9441.133 E(kin)=2621.138 temperature=178.947 | | Etotal =-12062.271 grad(E)=21.199 E(BOND)=1055.552 E(ANGL)=780.394 | | E(DIHE)=638.008 E(IMPR)=130.936 E(VDW )=764.390 E(ELEC)=-16137.374 | | E(HARM)=687.293 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=15.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=618.387 E(kin)=192.460 temperature=13.139 | | Etotal =504.904 grad(E)=1.816 E(BOND)=104.153 E(ANGL)=84.922 | | E(DIHE)=4.256 E(IMPR)=5.320 E(VDW )=53.609 E(ELEC)=112.865 | | E(HARM)=299.965 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=1.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8799.510 E(kin)=2928.035 temperature=199.899 | | Etotal =-11727.545 grad(E)=23.330 E(BOND)=1099.543 E(ANGL)=907.561 | | E(DIHE)=628.588 E(IMPR)=129.959 E(VDW )=893.384 E(ELEC)=-16205.243 | | E(HARM)=801.513 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=14.552 | | 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)=-8727.794 E(kin)=2946.608 temperature=201.167 | | Etotal =-11674.403 grad(E)=22.626 E(BOND)=1136.080 E(ANGL)=866.926 | | E(DIHE)=629.291 E(IMPR)=136.269 E(VDW )=761.306 E(ELEC)=-16056.991 | | E(HARM)=836.386 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=12.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.792 E(kin)=100.592 temperature=6.867 | | Etotal =106.741 grad(E)=1.062 E(BOND)=68.688 E(ANGL)=52.765 | | E(DIHE)=1.604 E(IMPR)=1.994 E(VDW )=59.527 E(ELEC)=93.525 | | E(HARM)=22.810 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=1.122 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9084.464 E(kin)=2783.873 temperature=190.057 | | Etotal =-11868.337 grad(E)=21.912 E(BOND)=1095.816 E(ANGL)=823.660 | | E(DIHE)=633.650 E(IMPR)=133.603 E(VDW )=762.848 E(ELEC)=-16097.182 | | E(HARM)=761.839 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=14.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=564.850 E(kin)=223.747 temperature=15.275 | | Etotal =413.245 grad(E)=1.650 E(BOND)=96.975 E(ANGL)=82.885 | | E(DIHE)=5.417 E(IMPR)=4.822 E(VDW )=56.666 E(ELEC)=111.167 | | E(HARM)=225.404 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=2.326 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8822.354 E(kin)=2959.707 temperature=202.061 | | Etotal =-11782.061 grad(E)=22.154 E(BOND)=1070.474 E(ANGL)=827.064 | | E(DIHE)=631.356 E(IMPR)=128.402 E(VDW )=690.988 E(ELEC)=-15976.897 | | E(HARM)=826.090 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=15.446 | | 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)=-8827.500 E(kin)=2933.121 temperature=200.246 | | Etotal =-11760.622 grad(E)=22.392 E(BOND)=1118.293 E(ANGL)=845.686 | | E(DIHE)=627.476 E(IMPR)=127.637 E(VDW )=771.588 E(ELEC)=-16077.090 | | E(HARM)=807.109 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=14.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.967 E(kin)=72.691 temperature=4.963 | | Etotal =70.122 grad(E)=0.751 E(BOND)=54.069 E(ANGL)=39.394 | | E(DIHE)=2.747 E(IMPR)=2.229 E(VDW )=74.658 E(ELEC)=72.796 | | E(HARM)=20.241 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=1.329 | | 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)=-8998.809 E(kin)=2833.623 temperature=193.453 | | Etotal =-11832.432 grad(E)=22.072 E(BOND)=1103.308 E(ANGL)=831.002 | | E(DIHE)=631.592 E(IMPR)=131.614 E(VDW )=765.762 E(ELEC)=-16090.485 | | E(HARM)=776.929 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=14.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=476.899 E(kin)=200.216 temperature=13.669 | | Etotal =343.606 grad(E)=1.433 E(BOND)=85.768 E(ANGL)=72.146 | | E(DIHE)=5.527 E(IMPR)=5.007 E(VDW )=63.369 E(ELEC)=100.473 | | E(HARM)=185.643 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=2.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8858.540 E(kin)=2985.883 temperature=203.848 | | Etotal =-11844.422 grad(E)=21.377 E(BOND)=1104.121 E(ANGL)=800.254 | | E(DIHE)=636.356 E(IMPR)=127.086 E(VDW )=833.463 E(ELEC)=-16120.160 | | E(HARM)=757.494 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=13.740 | | 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)=-8845.096 E(kin)=2936.245 temperature=200.459 | | Etotal =-11781.341 grad(E)=22.346 E(BOND)=1117.229 E(ANGL)=841.631 | | E(DIHE)=635.590 E(IMPR)=131.030 E(VDW )=751.207 E(ELEC)=-16065.365 | | E(HARM)=787.220 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=15.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.844 E(kin)=55.087 temperature=3.761 | | Etotal =53.357 grad(E)=0.605 E(BOND)=51.447 E(ANGL)=34.098 | | E(DIHE)=2.501 E(IMPR)=3.096 E(VDW )=44.670 E(ELEC)=38.479 | | E(HARM)=21.614 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=3.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8960.381 E(kin)=2859.278 temperature=195.205 | | Etotal =-11819.659 grad(E)=22.141 E(BOND)=1106.788 E(ANGL)=833.659 | | E(DIHE)=632.591 E(IMPR)=131.468 E(VDW )=762.123 E(ELEC)=-16084.205 | | E(HARM)=779.502 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=14.504 | | 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 200 steps ----------------------- | E(kin)+E(total)=418.365 E(kin)=181.102 temperature=12.364 | | Etotal =299.583 grad(E)=1.283 E(BOND)=78.836 E(ANGL)=64.928 | | E(DIHE)=5.241 E(IMPR)=4.611 E(VDW )=59.584 E(ELEC)=89.775 | | E(HARM)=161.196 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=2.725 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15540 -11.18354 18.67425 velocity [A/ps] : -0.02389 0.05253 0.03649 ang. mom. [amu A/ps] : -4735.41091 -70033.30653 -26292.36295 kin. ener. [Kcal/mol] : 1.36876 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: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15540 -11.18354 18.67425 velocity [A/ps] : -0.04324 0.02198 -0.01931 ang. mom. [amu A/ps] : -84834.04974 -10874.07005 -83244.81664 kin. ener. [Kcal/mol] : 0.80035 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15540 -11.18354 18.67425 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8112.897 E(kin)=4489.019 temperature=306.468 | | Etotal =-12601.916 grad(E)=20.975 E(BOND)=1104.121 E(ANGL)=800.254 | | E(DIHE)=636.356 E(IMPR)=127.086 E(VDW )=833.463 E(ELEC)=-16120.160 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=13.740 | | 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 474534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5772.774 E(kin)=4204.315 temperature=287.031 | | Etotal =-9977.088 grad(E)=28.944 E(BOND)=1693.144 E(ANGL)=1237.162 | | E(DIHE)=633.593 E(IMPR)=150.649 E(VDW )=698.446 E(ELEC)=-15714.550 | | E(HARM)=1304.564 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=14.015 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6743.888 E(kin)=4008.442 temperature=273.659 | | Etotal =-10752.331 grad(E)=26.930 E(BOND)=1502.224 E(ANGL)=1126.991 | | E(DIHE)=635.791 E(IMPR)=142.365 E(VDW )=839.699 E(ELEC)=-15988.419 | | E(HARM)=963.389 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=19.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=770.971 E(kin)=202.237 temperature=13.807 | | Etotal =670.279 grad(E)=1.642 E(BOND)=124.697 E(ANGL)=97.865 | | E(DIHE)=2.923 E(IMPR)=5.748 E(VDW )=87.676 E(ELEC)=160.065 | | E(HARM)=418.403 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=2.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5836.048 E(kin)=4391.890 temperature=299.837 | | Etotal =-10227.938 grad(E)=29.185 E(BOND)=1626.870 E(ANGL)=1261.116 | | E(DIHE)=632.416 E(IMPR)=146.732 E(VDW )=903.155 E(ELEC)=-15921.988 | | E(HARM)=1101.402 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=16.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5756.123 E(kin)=4411.161 temperature=301.153 | | Etotal =-10167.283 grad(E)=28.560 E(BOND)=1632.915 E(ANGL)=1222.242 | | E(DIHE)=633.196 E(IMPR)=153.235 E(VDW )=780.332 E(ELEC)=-15795.929 | | E(HARM)=1185.122 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=15.677 | | 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)=36.438 E(kin)=91.764 temperature=6.265 | | Etotal =101.801 grad(E)=0.831 E(BOND)=58.651 E(ANGL)=58.774 | | E(DIHE)=1.935 E(IMPR)=3.330 E(VDW )=63.715 E(ELEC)=68.995 | | E(HARM)=50.031 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=2.332 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6250.005 E(kin)=4209.801 temperature=287.406 | | Etotal =-10459.807 grad(E)=27.745 E(BOND)=1567.570 E(ANGL)=1174.616 | | E(DIHE)=634.493 E(IMPR)=147.800 E(VDW )=810.016 E(ELEC)=-15892.174 | | E(HARM)=1074.255 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=17.598 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=736.059 E(kin)=255.354 temperature=17.433 | | Etotal =561.595 grad(E)=1.535 E(BOND)=117.323 E(ANGL)=93.724 | | E(DIHE)=2.798 E(IMPR)=7.184 E(VDW )=82.186 E(ELEC)=156.377 | | E(HARM)=317.921 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=2.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5823.830 E(kin)=4346.010 temperature=296.705 | | Etotal =-10169.840 grad(E)=28.321 E(BOND)=1664.326 E(ANGL)=1229.774 | | E(DIHE)=643.859 E(IMPR)=160.837 E(VDW )=790.087 E(ELEC)=-15821.050 | | E(HARM)=1135.828 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=19.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5875.309 E(kin)=4389.201 temperature=299.654 | | Etotal =-10264.509 grad(E)=28.325 E(BOND)=1620.237 E(ANGL)=1188.572 | | E(DIHE)=638.853 E(IMPR)=146.332 E(VDW )=844.659 E(ELEC)=-15829.240 | | E(HARM)=1103.416 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=17.308 | | 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)=20.509 E(kin)=78.014 temperature=5.326 | | Etotal =81.919 grad(E)=0.749 E(BOND)=51.045 E(ANGL)=52.496 | | E(DIHE)=5.834 E(IMPR)=4.925 E(VDW )=44.403 E(ELEC)=53.382 | | E(HARM)=27.342 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=1.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6125.107 E(kin)=4269.601 temperature=291.488 | | Etotal =-10394.708 grad(E)=27.939 E(BOND)=1585.125 E(ANGL)=1179.268 | | E(DIHE)=635.947 E(IMPR)=147.311 E(VDW )=821.564 E(ELEC)=-15871.196 | | E(HARM)=1083.975 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=17.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=626.521 E(kin)=229.459 temperature=15.665 | | Etotal =470.076 grad(E)=1.354 E(BOND)=103.254 E(ANGL)=82.571 | | E(DIHE)=4.559 E(IMPR)=6.555 E(VDW )=73.668 E(ELEC)=134.657 | | E(HARM)=260.424 E(CDIH)=1.810 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 | ------------------------------------------------------------------------------- NBONDS: found 474657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5875.879 E(kin)=4525.890 temperature=308.985 | | Etotal =-10401.768 grad(E)=27.420 E(BOND)=1536.921 E(ANGL)=1155.810 | | E(DIHE)=653.143 E(IMPR)=147.132 E(VDW )=825.897 E(ELEC)=-15821.335 | | E(HARM)=1072.763 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=21.640 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5815.620 E(kin)=4407.735 temperature=300.919 | | Etotal =-10223.355 grad(E)=28.367 E(BOND)=1616.866 E(ANGL)=1210.285 | | E(DIHE)=650.105 E(IMPR)=154.957 E(VDW )=788.495 E(ELEC)=-15787.772 | | E(HARM)=1116.807 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=21.461 | | 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)=20.549 E(kin)=61.764 temperature=4.217 | | Etotal =69.838 grad(E)=0.601 E(BOND)=44.412 E(ANGL)=47.266 | | E(DIHE)=2.547 E(IMPR)=4.112 E(VDW )=17.780 E(ELEC)=35.626 | | E(HARM)=39.494 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=3.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6047.735 E(kin)=4304.135 temperature=293.846 | | Etotal =-10351.870 grad(E)=28.046 E(BOND)=1593.060 E(ANGL)=1187.022 | | E(DIHE)=639.486 E(IMPR)=149.222 E(VDW )=813.296 E(ELEC)=-15850.340 | | E(HARM)=1092.183 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=18.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=558.982 E(kin)=209.809 temperature=14.324 | | Etotal =415.275 grad(E)=1.225 E(BOND)=93.156 E(ANGL)=76.501 | | E(DIHE)=7.403 E(IMPR)=6.886 E(VDW )=65.987 E(ELEC)=123.376 | | E(HARM)=226.842 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=3.445 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15914 -11.18215 18.67657 velocity [A/ps] : 0.03220 0.03536 -0.00358 ang. mom. [amu A/ps] : -31721.15487 147211.70852 -83139.96933 kin. ener. [Kcal/mol] : 0.67526 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: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15914 -11.18215 18.67657 velocity [A/ps] : 0.03785 0.01308 0.01725 ang. mom. [amu A/ps] :-117652.00954 47303.30268 15841.61948 kin. ener. [Kcal/mol] : 0.55816 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15914 -11.18215 18.67657 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5736.691 E(kin)=5737.841 temperature=391.726 | | Etotal =-11474.531 grad(E)=26.929 E(BOND)=1536.921 E(ANGL)=1155.810 | | E(DIHE)=653.143 E(IMPR)=147.132 E(VDW )=825.897 E(ELEC)=-15821.335 | | E(HARM)=0.000 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=21.640 | | 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 474148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2696.256 E(kin)=5705.644 temperature=389.528 | | Etotal =-8401.900 grad(E)=34.425 E(BOND)=2274.334 E(ANGL)=1602.556 | | E(DIHE)=641.668 E(IMPR)=173.883 E(VDW )=635.664 E(ELEC)=-15362.772 | | E(HARM)=1604.953 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=20.453 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3961.157 E(kin)=5363.004 temperature=366.136 | | Etotal =-9324.161 grad(E)=32.102 E(BOND)=1985.169 E(ANGL)=1451.047 | | E(DIHE)=647.068 E(IMPR)=159.446 E(VDW )=763.714 E(ELEC)=-15600.992 | | E(HARM)=1240.281 E(CDIH)=7.436 E(NCS )=0.000 E(NOE )=22.669 | | 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)=999.498 E(kin)=237.325 temperature=16.202 | | Etotal =867.301 grad(E)=1.732 E(BOND)=154.439 E(ANGL)=111.890 | | E(DIHE)=4.278 E(IMPR)=8.124 E(VDW )=92.920 E(ELEC)=193.220 | | E(HARM)=552.957 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=4.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2880.328 E(kin)=5844.632 temperature=399.017 | | Etotal =-8724.960 grad(E)=34.298 E(BOND)=2213.835 E(ANGL)=1606.699 | | E(DIHE)=636.172 E(IMPR)=158.360 E(VDW )=865.489 E(ELEC)=-15616.746 | | E(HARM)=1379.110 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=26.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2752.164 E(kin)=5893.691 temperature=402.366 | | Etotal =-8645.854 grad(E)=33.834 E(BOND)=2167.111 E(ANGL)=1566.724 | | E(DIHE)=645.951 E(IMPR)=163.380 E(VDW )=762.558 E(ELEC)=-15429.118 | | E(HARM)=1449.163 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=21.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.549 E(kin)=75.277 temperature=5.139 | | Etotal =103.481 grad(E)=0.584 E(BOND)=67.387 E(ANGL)=48.064 | | E(DIHE)=5.327 E(IMPR)=3.033 E(VDW )=78.629 E(ELEC)=95.278 | | E(HARM)=60.814 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=4.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3356.660 E(kin)=5628.347 temperature=384.251 | | Etotal =-8985.008 grad(E)=32.968 E(BOND)=2076.140 E(ANGL)=1508.885 | | E(DIHE)=646.509 E(IMPR)=161.413 E(VDW )=763.136 E(ELEC)=-15515.055 | | E(HARM)=1344.722 E(CDIH)=7.342 E(NCS )=0.000 E(NOE )=21.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=930.993 E(kin)=318.437 temperature=21.740 | | Etotal =704.617 grad(E)=1.556 E(BOND)=149.906 E(ANGL)=103.731 | | E(DIHE)=4.863 E(IMPR)=6.439 E(VDW )=86.074 E(ELEC)=174.903 | | E(HARM)=406.986 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=4.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2821.748 E(kin)=5818.758 temperature=397.250 | | Etotal =-8640.506 grad(E)=33.743 E(BOND)=2173.799 E(ANGL)=1513.702 | | E(DIHE)=642.247 E(IMPR)=165.172 E(VDW )=786.407 E(ELEC)=-15359.997 | | E(HARM)=1405.440 E(CDIH)=10.562 E(NCS )=0.000 E(NOE )=22.161 | | 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)=-2864.348 E(kin)=5847.203 temperature=399.192 | | Etotal =-8711.551 grad(E)=33.635 E(BOND)=2141.432 E(ANGL)=1562.378 | | E(DIHE)=639.314 E(IMPR)=156.067 E(VDW )=812.769 E(ELEC)=-15478.393 | | E(HARM)=1421.009 E(CDIH)=9.215 E(NCS )=0.000 E(NOE )=24.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.097 E(kin)=58.154 temperature=3.970 | | Etotal =66.688 grad(E)=0.447 E(BOND)=64.412 E(ANGL)=40.243 | | E(DIHE)=3.910 E(IMPR)=6.492 E(VDW )=35.687 E(ELEC)=67.053 | | E(HARM)=24.206 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=3.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3192.556 E(kin)=5701.299 temperature=389.231 | | Etotal =-8893.855 grad(E)=33.190 E(BOND)=2097.904 E(ANGL)=1526.716 | | E(DIHE)=644.111 E(IMPR)=159.631 E(VDW )=779.680 E(ELEC)=-15502.834 | | E(HARM)=1370.151 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=22.819 | | 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)=794.993 E(kin)=281.731 temperature=19.234 | | Etotal =590.838 grad(E)=1.334 E(BOND)=131.573 E(ANGL)=91.373 | | E(DIHE)=5.689 E(IMPR)=6.931 E(VDW )=76.884 E(ELEC)=148.968 | | E(HARM)=334.535 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=4.374 | | 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 474904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2836.367 E(kin)=5893.488 temperature=402.352 | | Etotal =-8729.855 grad(E)=33.292 E(BOND)=2151.453 E(ANGL)=1520.385 | | E(DIHE)=659.106 E(IMPR)=160.974 E(VDW )=823.745 E(ELEC)=-15477.925 | | E(HARM)=1400.618 E(CDIH)=16.601 E(NCS )=0.000 E(NOE )=15.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2794.331 E(kin)=5862.984 temperature=400.270 | | Etotal =-8657.315 grad(E)=33.696 E(BOND)=2142.105 E(ANGL)=1568.665 | | E(DIHE)=653.015 E(IMPR)=170.786 E(VDW )=760.303 E(ELEC)=-15403.281 | | E(HARM)=1421.255 E(CDIH)=8.651 E(NCS )=0.000 E(NOE )=21.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.608 E(kin)=58.386 temperature=3.986 | | Etotal =61.184 grad(E)=0.384 E(BOND)=69.621 E(ANGL)=34.503 | | E(DIHE)=4.841 E(IMPR)=5.854 E(VDW )=29.605 E(ELEC)=45.266 | | E(HARM)=26.902 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=5.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3093.000 E(kin)=5741.720 temperature=391.991 | | Etotal =-8834.720 grad(E)=33.317 E(BOND)=2108.954 E(ANGL)=1537.203 | | E(DIHE)=646.337 E(IMPR)=162.420 E(VDW )=774.836 E(ELEC)=-15477.946 | | E(HARM)=1382.927 E(CDIH)=8.138 E(NCS )=0.000 E(NOE )=22.410 | | 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 200 steps ----------------------- | E(kin)+E(total)=709.832 E(kin)=255.506 temperature=17.444 | | Etotal =522.728 grad(E)=1.191 E(BOND)=120.672 E(ANGL)=83.002 | | E(DIHE)=6.708 E(IMPR)=8.242 E(VDW )=68.723 E(ELEC)=137.892 | | E(HARM)=290.871 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=4.807 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16347 -11.18024 18.67545 velocity [A/ps] : -0.01444 0.04158 -0.00881 ang. mom. [amu A/ps] :-145163.04064 234077.95412 69838.89803 kin. ener. [Kcal/mol] : 0.59153 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: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16347 -11.18024 18.67545 velocity [A/ps] : -0.00682 -0.04001 0.01685 ang. mom. [amu A/ps] :-244348.10341-133600.65119-171927.43843 kin. ener. [Kcal/mol] : 0.56716 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16347 -11.18024 18.67545 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2741.751 E(kin)=7388.722 temperature=504.433 | | Etotal =-10130.473 grad(E)=32.805 E(BOND)=2151.453 E(ANGL)=1520.385 | | E(DIHE)=659.106 E(IMPR)=160.974 E(VDW )=823.745 E(ELEC)=-15477.925 | | E(HARM)=0.000 E(CDIH)=16.601 E(NCS )=0.000 E(NOE )=15.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=466.049 E(kin)=7142.215 temperature=487.604 | | Etotal =-6676.166 grad(E)=39.401 E(BOND)=2806.887 E(ANGL)=2017.728 | | E(DIHE)=654.127 E(IMPR)=203.497 E(VDW )=616.958 E(ELEC)=-15016.559 | | E(HARM)=2000.645 E(CDIH)=14.521 E(NCS )=0.000 E(NOE )=26.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1001.618 E(kin)=6796.607 temperature=464.009 | | Etotal =-7798.226 grad(E)=37.084 E(BOND)=2493.670 E(ANGL)=1851.577 | | E(DIHE)=659.390 E(IMPR)=181.165 E(VDW )=711.417 E(ELEC)=-15204.637 | | E(HARM)=1479.318 E(CDIH)=11.908 E(NCS )=0.000 E(NOE )=17.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1084.950 E(kin)=247.627 temperature=16.906 | | Etotal =1013.811 grad(E)=1.700 E(BOND)=166.881 E(ANGL)=149.564 | | E(DIHE)=1.595 E(IMPR)=13.471 E(VDW )=90.438 E(ELEC)=157.710 | | E(HARM)=671.028 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=4.290 | | 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 475844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=229.723 E(kin)=7259.602 temperature=495.618 | | Etotal =-7029.879 grad(E)=39.573 E(BOND)=2660.243 E(ANGL)=2094.136 | | E(DIHE)=642.049 E(IMPR)=190.428 E(VDW )=778.514 E(ELEC)=-15142.250 | | E(HARM)=1714.274 E(CDIH)=6.446 E(NCS )=0.000 E(NOE )=26.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=337.820 E(kin)=7365.966 temperature=502.879 | | Etotal =-7028.146 grad(E)=38.856 E(BOND)=2692.003 E(ANGL)=1988.918 | | E(DIHE)=647.508 E(IMPR)=180.816 E(VDW )=728.543 E(ELEC)=-15062.179 | | E(HARM)=1757.166 E(CDIH)=10.344 E(NCS )=0.000 E(NOE )=28.735 | | 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)=106.834 E(kin)=99.600 temperature=6.800 | | Etotal =135.538 grad(E)=0.710 E(BOND)=60.042 E(ANGL)=67.038 | | E(DIHE)=4.496 E(IMPR)=10.593 E(VDW )=43.357 E(ELEC)=37.219 | | E(HARM)=86.884 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=4.010 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-331.899 E(kin)=7081.287 temperature=483.444 | | Etotal =-7413.186 grad(E)=37.970 E(BOND)=2592.836 E(ANGL)=1920.248 | | E(DIHE)=653.449 E(IMPR)=180.991 E(VDW )=719.980 E(ELEC)=-15133.408 | | E(HARM)=1618.242 E(CDIH)=11.126 E(NCS )=0.000 E(NOE )=23.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1021.170 E(kin)=341.558 temperature=23.318 | | Etotal =819.358 grad(E)=1.575 E(BOND)=159.878 E(ANGL)=134.712 | | E(DIHE)=6.832 E(IMPR)=12.119 E(VDW )=71.434 E(ELEC)=134.917 | | E(HARM)=498.210 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=6.800 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=176.281 E(kin)=7258.387 temperature=495.535 | | Etotal =-7082.106 grad(E)=38.326 E(BOND)=2666.693 E(ANGL)=1915.865 | | E(DIHE)=652.276 E(IMPR)=179.849 E(VDW )=753.826 E(ELEC)=-15031.975 | | E(HARM)=1744.678 E(CDIH)=14.846 E(NCS )=0.000 E(NOE )=21.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=158.705 E(kin)=7330.604 temperature=500.465 | | Etotal =-7171.899 grad(E)=38.552 E(BOND)=2658.911 E(ANGL)=1943.387 | | E(DIHE)=647.316 E(IMPR)=175.714 E(VDW )=754.297 E(ELEC)=-15106.142 | | E(HARM)=1720.292 E(CDIH)=12.370 E(NCS )=0.000 E(NOE )=21.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.477 E(kin)=75.610 temperature=5.162 | | Etotal =72.341 grad(E)=0.509 E(BOND)=42.573 E(ANGL)=48.940 | | E(DIHE)=4.240 E(IMPR)=7.079 E(VDW )=22.808 E(ELEC)=29.629 | | E(HARM)=24.301 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=1.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-168.364 E(kin)=7164.393 temperature=489.118 | | Etotal =-7332.757 grad(E)=38.164 E(BOND)=2614.861 E(ANGL)=1927.961 | | E(DIHE)=651.405 E(IMPR)=179.232 E(VDW )=731.419 E(ELEC)=-15124.319 | | E(HARM)=1652.259 E(CDIH)=11.541 E(NCS )=0.000 E(NOE )=22.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=865.388 E(kin)=305.767 temperature=20.875 | | Etotal =679.887 grad(E)=1.348 E(BOND)=136.437 E(ANGL)=114.086 | | E(DIHE)=6.743 E(IMPR)=10.991 E(VDW )=61.943 E(ELEC)=112.218 | | E(HARM)=409.862 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=5.707 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=201.195 E(kin)=7511.209 temperature=512.795 | | Etotal =-7310.014 grad(E)=37.532 E(BOND)=2529.618 E(ANGL)=1943.759 | | E(DIHE)=645.631 E(IMPR)=176.948 E(VDW )=768.098 E(ELEC)=-14962.012 | | E(HARM)=1560.090 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=19.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=223.529 E(kin)=7325.695 temperature=500.130 | | Etotal =-7102.166 grad(E)=38.609 E(BOND)=2665.720 E(ANGL)=1945.110 | | E(DIHE)=651.260 E(IMPR)=179.006 E(VDW )=722.474 E(ELEC)=-14995.021 | | E(HARM)=1696.839 E(CDIH)=10.399 E(NCS )=0.000 E(NOE )=22.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.007 E(kin)=62.446 temperature=4.263 | | Etotal =64.876 grad(E)=0.371 E(BOND)=46.478 E(ANGL)=47.648 | | E(DIHE)=3.137 E(IMPR)=6.691 E(VDW )=28.582 E(ELEC)=21.930 | | E(HARM)=58.379 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=3.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-70.391 E(kin)=7204.718 temperature=491.871 | | Etotal =-7275.109 grad(E)=38.275 E(BOND)=2627.576 E(ANGL)=1932.248 | | E(DIHE)=651.369 E(IMPR)=179.175 E(VDW )=729.183 E(ELEC)=-15091.994 | | E(HARM)=1663.404 E(CDIH)=11.255 E(NCS )=0.000 E(NOE )=22.675 | | 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 200 steps ----------------------- | E(kin)+E(total)=768.521 E(kin)=275.633 temperature=18.818 | | Etotal =598.086 grad(E)=1.197 E(BOND)=122.419 E(ANGL)=101.904 | | E(DIHE)=6.047 E(IMPR)=10.090 E(VDW )=55.650 E(ELEC)=112.692 | | E(HARM)=356.672 E(CDIH)=3.175 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : -0.01390 0.01243 -0.03434 ang. mom. [amu A/ps] : -98117.92847 -97982.91845 28594.22689 kin. ener. [Kcal/mol] : 0.44839 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: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4914 SELRPN: 0 atoms have been selected out of 4914 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : -0.05118 -0.03328 0.03677 ang. mom. [amu A/ps] : 180499.98842 335681.35166-182855.47407 kin. ener. [Kcal/mol] : 1.49134 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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 12634 exclusions, 4287 interactions(1-4) and 8347 GB exclusions NBONDS: found 475076 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)=-311.177 E(kin)=7267.666 temperature=496.168 | | Etotal =-7578.842 grad(E)=37.141 E(BOND)=2529.618 E(ANGL)=1943.759 | | E(DIHE)=1936.892 E(IMPR)=176.948 E(VDW )=768.098 E(ELEC)=-14962.012 | | E(HARM)=0.000 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=19.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-169.926 E(kin)=7420.692 temperature=506.615 | | Etotal =-7590.618 grad(E)=36.794 E(BOND)=2421.981 E(ANGL)=2038.673 | | E(DIHE)=1664.329 E(IMPR)=181.758 E(VDW )=561.989 E(ELEC)=-14503.618 | | E(HARM)=0.000 E(CDIH)=18.302 E(NCS )=0.000 E(NOE )=25.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-185.997 E(kin)=7308.958 temperature=498.987 | | Etotal =-7494.956 grad(E)=37.069 E(BOND)=2500.561 E(ANGL)=2008.838 | | E(DIHE)=1773.214 E(IMPR)=187.452 E(VDW )=768.086 E(ELEC)=-14774.592 | | E(HARM)=0.000 E(CDIH)=11.672 E(NCS )=0.000 E(NOE )=29.812 | | 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)=81.671 E(kin)=88.311 temperature=6.029 | | Etotal =104.214 grad(E)=0.272 E(BOND)=60.633 E(ANGL)=62.316 | | E(DIHE)=82.851 E(IMPR)=4.897 E(VDW )=123.329 E(ELEC)=162.529 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=4.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-442.982 E(kin)=7363.020 temperature=502.678 | | Etotal =-7806.002 grad(E)=36.902 E(BOND)=2451.454 E(ANGL)=2070.641 | | E(DIHE)=1618.919 E(IMPR)=179.424 E(VDW )=445.952 E(ELEC)=-14611.927 | | E(HARM)=0.000 E(CDIH)=10.358 E(NCS )=0.000 E(NOE )=29.177 | | 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)=-384.807 E(kin)=7358.208 temperature=502.350 | | Etotal =-7743.015 grad(E)=36.755 E(BOND)=2439.180 E(ANGL)=2044.897 | | E(DIHE)=1637.032 E(IMPR)=185.672 E(VDW )=471.391 E(ELEC)=-14563.428 | | E(HARM)=0.000 E(CDIH)=14.027 E(NCS )=0.000 E(NOE )=28.214 | | 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)=66.113 E(kin)=70.721 temperature=4.828 | | Etotal =62.342 grad(E)=0.320 E(BOND)=55.534 E(ANGL)=39.001 | | E(DIHE)=15.095 E(IMPR)=9.665 E(VDW )=43.875 E(ELEC)=30.825 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=4.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-285.402 E(kin)=7333.583 temperature=500.668 | | Etotal =-7618.985 grad(E)=36.912 E(BOND)=2469.871 E(ANGL)=2026.868 | | E(DIHE)=1705.123 E(IMPR)=186.562 E(VDW )=619.739 E(ELEC)=-14669.010 | | E(HARM)=0.000 E(CDIH)=12.850 E(NCS )=0.000 E(NOE )=29.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.104 E(kin)=83.705 temperature=5.715 | | Etotal =150.854 grad(E)=0.336 E(BOND)=65.743 E(ANGL)=55.020 | | E(DIHE)=90.457 E(IMPR)=7.713 E(VDW )=174.856 E(ELEC)=157.577 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=4.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-717.422 E(kin)=7433.153 temperature=507.466 | | Etotal =-8150.575 grad(E)=36.322 E(BOND)=2332.458 E(ANGL)=2086.997 | | E(DIHE)=1550.979 E(IMPR)=198.073 E(VDW )=494.715 E(ELEC)=-14861.928 | | E(HARM)=0.000 E(CDIH)=10.475 E(NCS )=0.000 E(NOE )=37.657 | | 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)=-609.928 E(kin)=7358.226 temperature=502.351 | | Etotal =-7968.154 grad(E)=36.392 E(BOND)=2400.882 E(ANGL)=2053.907 | | E(DIHE)=1585.174 E(IMPR)=193.583 E(VDW )=447.248 E(ELEC)=-14700.554 | | E(HARM)=0.000 E(CDIH)=14.601 E(NCS )=0.000 E(NOE )=37.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.640 E(kin)=61.155 temperature=4.175 | | Etotal =98.365 grad(E)=0.271 E(BOND)=44.996 E(ANGL)=46.226 | | E(DIHE)=16.446 E(IMPR)=6.682 E(VDW )=36.733 E(ELEC)=70.859 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=5.761 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-393.577 E(kin)=7341.798 temperature=501.229 | | Etotal =-7735.375 grad(E)=36.739 E(BOND)=2446.874 E(ANGL)=2035.881 | | E(DIHE)=1665.140 E(IMPR)=188.902 E(VDW )=562.242 E(ELEC)=-14679.525 | | E(HARM)=0.000 E(CDIH)=13.433 E(NCS )=0.000 E(NOE )=31.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.194 E(kin)=77.798 temperature=5.311 | | Etotal =213.283 grad(E)=0.400 E(BOND)=67.926 E(ANGL)=53.786 | | E(DIHE)=93.501 E(IMPR)=8.093 E(VDW )=165.664 E(ELEC)=135.825 | | E(HARM)=0.000 E(CDIH)=4.608 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 | ------------------------------------------------------------------------------- NBONDS: found 484539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-939.413 E(kin)=7336.765 temperature=500.886 | | Etotal =-8276.177 grad(E)=36.051 E(BOND)=2363.303 E(ANGL)=2028.923 | | E(DIHE)=1573.767 E(IMPR)=214.598 E(VDW )=583.314 E(ELEC)=-15095.010 | | E(HARM)=0.000 E(CDIH)=20.063 E(NCS )=0.000 E(NOE )=34.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-883.123 E(kin)=7348.944 temperature=501.717 | | Etotal =-8232.067 grad(E)=36.044 E(BOND)=2378.418 E(ANGL)=2084.504 | | E(DIHE)=1566.481 E(IMPR)=206.980 E(VDW )=559.810 E(ELEC)=-15082.123 | | E(HARM)=0.000 E(CDIH)=17.626 E(NCS )=0.000 E(NOE )=36.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.918 E(kin)=58.286 temperature=3.979 | | Etotal =64.468 grad(E)=0.234 E(BOND)=56.018 E(ANGL)=30.168 | | E(DIHE)=13.777 E(IMPR)=3.668 E(VDW )=17.994 E(ELEC)=58.756 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=8.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-515.964 E(kin)=7343.584 temperature=501.351 | | Etotal =-7859.548 grad(E)=36.565 E(BOND)=2429.760 E(ANGL)=2048.037 | | E(DIHE)=1640.475 E(IMPR)=193.422 E(VDW )=561.634 E(ELEC)=-14780.174 | | E(HARM)=0.000 E(CDIH)=14.481 E(NCS )=0.000 E(NOE )=32.817 | | 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)=270.062 E(kin)=73.473 temperature=5.016 | | Etotal =285.330 grad(E)=0.473 E(BOND)=71.580 E(ANGL)=53.296 | | E(DIHE)=91.811 E(IMPR)=10.666 E(VDW )=143.755 E(ELEC)=212.345 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=7.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1093.919 E(kin)=7371.371 temperature=503.248 | | Etotal =-8465.290 grad(E)=35.639 E(BOND)=2287.054 E(ANGL)=2080.911 | | E(DIHE)=1539.070 E(IMPR)=214.245 E(VDW )=471.139 E(ELEC)=-15108.265 | | E(HARM)=0.000 E(CDIH)=17.271 E(NCS )=0.000 E(NOE )=33.285 | | 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)=-1048.861 E(kin)=7342.209 temperature=501.257 | | Etotal =-8391.070 grad(E)=35.885 E(BOND)=2351.096 E(ANGL)=2072.430 | | E(DIHE)=1538.840 E(IMPR)=219.404 E(VDW )=509.672 E(ELEC)=-15133.191 | | E(HARM)=0.000 E(CDIH)=16.368 E(NCS )=0.000 E(NOE )=34.311 | | 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)=75.464 E(kin)=54.145 temperature=3.697 | | Etotal =83.605 grad(E)=0.234 E(BOND)=48.693 E(ANGL)=30.686 | | E(DIHE)=13.002 E(IMPR)=4.767 E(VDW )=48.136 E(ELEC)=26.583 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=6.172 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-622.543 E(kin)=7343.309 temperature=501.332 | | Etotal =-7965.853 grad(E)=36.429 E(BOND)=2414.027 E(ANGL)=2052.915 | | E(DIHE)=1620.148 E(IMPR)=198.618 E(VDW )=551.242 E(ELEC)=-14850.778 | | E(HARM)=0.000 E(CDIH)=14.859 E(NCS )=0.000 E(NOE )=33.116 | | 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 250 steps ----------------------- | E(kin)+E(total)=323.917 E(kin)=70.038 temperature=4.782 | | Etotal =334.262 grad(E)=0.514 E(BOND)=74.587 E(ANGL)=50.556 | | E(DIHE)=91.815 E(IMPR)=14.268 E(VDW )=132.015 E(ELEC)=236.966 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=6.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1377.553 E(kin)=7298.279 temperature=498.258 | | Etotal =-8675.832 grad(E)=35.503 E(BOND)=2342.667 E(ANGL)=2030.803 | | E(DIHE)=1544.317 E(IMPR)=209.421 E(VDW )=448.101 E(ELEC)=-15310.759 | | E(HARM)=0.000 E(CDIH)=17.326 E(NCS )=0.000 E(NOE )=42.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1242.524 E(kin)=7357.493 temperature=502.301 | | Etotal =-8600.017 grad(E)=35.621 E(BOND)=2322.158 E(ANGL)=2080.394 | | E(DIHE)=1526.426 E(IMPR)=220.896 E(VDW )=461.216 E(ELEC)=-15264.924 | | E(HARM)=0.000 E(CDIH)=19.266 E(NCS )=0.000 E(NOE )=34.551 | | 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)=87.658 E(kin)=48.749 temperature=3.328 | | Etotal =93.533 grad(E)=0.259 E(BOND)=46.629 E(ANGL)=29.317 | | E(DIHE)=8.398 E(IMPR)=9.775 E(VDW )=22.983 E(ELEC)=57.336 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=3.458 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-725.873 E(kin)=7345.673 temperature=501.494 | | Etotal =-8071.547 grad(E)=36.294 E(BOND)=2398.716 E(ANGL)=2057.495 | | E(DIHE)=1604.528 E(IMPR)=202.331 E(VDW )=536.237 E(ELEC)=-14919.802 | | E(HARM)=0.000 E(CDIH)=15.593 E(NCS )=0.000 E(NOE )=33.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=376.964 E(kin)=67.170 temperature=4.586 | | Etotal =387.845 grad(E)=0.568 E(BOND)=78.553 E(ANGL)=48.765 | | E(DIHE)=90.867 E(IMPR)=15.953 E(VDW )=125.447 E(ELEC)=266.766 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=6.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 506269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1499.917 E(kin)=7325.725 temperature=500.132 | | Etotal =-8825.642 grad(E)=35.424 E(BOND)=2286.964 E(ANGL)=2103.239 | | E(DIHE)=1508.731 E(IMPR)=230.811 E(VDW )=587.886 E(ELEC)=-15580.306 | | E(HARM)=0.000 E(CDIH)=12.545 E(NCS )=0.000 E(NOE )=24.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1447.916 E(kin)=7339.627 temperature=501.081 | | Etotal =-8787.542 grad(E)=35.359 E(BOND)=2297.491 E(ANGL)=2074.791 | | E(DIHE)=1535.059 E(IMPR)=216.648 E(VDW )=583.643 E(ELEC)=-15543.285 | | E(HARM)=0.000 E(CDIH)=18.453 E(NCS )=0.000 E(NOE )=29.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.374 E(kin)=34.621 temperature=2.364 | | Etotal =54.535 grad(E)=0.156 E(BOND)=37.067 E(ANGL)=33.787 | | E(DIHE)=15.635 E(IMPR)=11.387 E(VDW )=71.877 E(ELEC)=95.246 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=7.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-829.022 E(kin)=7344.810 temperature=501.435 | | Etotal =-8173.832 grad(E)=36.161 E(BOND)=2384.255 E(ANGL)=2059.966 | | E(DIHE)=1594.604 E(IMPR)=204.376 E(VDW )=543.010 E(ELEC)=-15008.871 | | E(HARM)=0.000 E(CDIH)=16.002 E(NCS )=0.000 E(NOE )=32.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=431.263 E(kin)=63.584 temperature=4.341 | | Etotal =438.329 grad(E)=0.622 E(BOND)=82.098 E(ANGL)=47.308 | | E(DIHE)=87.767 E(IMPR)=16.179 E(VDW )=120.424 E(ELEC)=331.502 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=6.766 | | 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 512576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1546.782 E(kin)=7306.243 temperature=498.802 | | Etotal =-8853.024 grad(E)=35.468 E(BOND)=2318.104 E(ANGL)=2037.651 | | E(DIHE)=1505.892 E(IMPR)=215.705 E(VDW )=381.400 E(ELEC)=-15367.032 | | E(HARM)=0.000 E(CDIH)=22.085 E(NCS )=0.000 E(NOE )=33.170 | | 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)=-1482.788 E(kin)=7329.610 temperature=500.397 | | Etotal =-8812.399 grad(E)=35.387 E(BOND)=2296.920 E(ANGL)=2061.223 | | E(DIHE)=1512.592 E(IMPR)=225.793 E(VDW )=465.457 E(ELEC)=-15427.115 | | E(HARM)=0.000 E(CDIH)=20.200 E(NCS )=0.000 E(NOE )=32.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.487 E(kin)=46.649 temperature=3.185 | | Etotal =57.501 grad(E)=0.241 E(BOND)=35.965 E(ANGL)=29.974 | | E(DIHE)=5.487 E(IMPR)=9.508 E(VDW )=64.698 E(ELEC)=49.723 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=5.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-910.743 E(kin)=7342.910 temperature=501.305 | | Etotal =-8253.653 grad(E)=36.064 E(BOND)=2373.338 E(ANGL)=2060.123 | | E(DIHE)=1584.352 E(IMPR)=207.054 E(VDW )=533.316 E(ELEC)=-15061.152 | | E(HARM)=0.000 E(CDIH)=16.527 E(NCS )=0.000 E(NOE )=32.790 | | 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 400 steps ----------------------- | E(kin)+E(total)=457.842 E(kin)=61.926 temperature=4.228 | | Etotal =461.659 grad(E)=0.641 E(BOND)=83.027 E(ANGL)=45.506 | | E(DIHE)=86.485 E(IMPR)=17.044 E(VDW )=117.772 E(ELEC)=339.998 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=6.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1445.968 E(kin)=7351.135 temperature=501.867 | | Etotal =-8797.103 grad(E)=35.732 E(BOND)=2331.561 E(ANGL)=2023.183 | | E(DIHE)=1499.531 E(IMPR)=220.313 E(VDW )=498.432 E(ELEC)=-15434.012 | | E(HARM)=0.000 E(CDIH)=15.498 E(NCS )=0.000 E(NOE )=48.391 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1504.293 E(kin)=7313.807 temperature=499.318 | | Etotal =-8818.100 grad(E)=35.289 E(BOND)=2287.201 E(ANGL)=2054.599 | | E(DIHE)=1495.117 E(IMPR)=220.318 E(VDW )=442.056 E(ELEC)=-15367.552 | | E(HARM)=0.000 E(CDIH)=17.454 E(NCS )=0.000 E(NOE )=32.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.875 E(kin)=44.537 temperature=3.041 | | Etotal =52.663 grad(E)=0.252 E(BOND)=43.588 E(ANGL)=40.803 | | E(DIHE)=5.207 E(IMPR)=5.068 E(VDW )=28.547 E(ELEC)=31.896 | | E(HARM)=0.000 E(CDIH)=5.026 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-976.693 E(kin)=7339.676 temperature=501.084 | | Etotal =-8316.369 grad(E)=35.978 E(BOND)=2363.767 E(ANGL)=2059.509 | | E(DIHE)=1574.437 E(IMPR)=208.527 E(VDW )=523.176 E(ELEC)=-15095.196 | | E(HARM)=0.000 E(CDIH)=16.630 E(NCS )=0.000 E(NOE )=32.780 | | 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 450 steps ----------------------- | E(kin)+E(total)=470.373 E(kin)=60.933 temperature=4.160 | | Etotal =470.343 grad(E)=0.657 E(BOND)=84.092 E(ANGL)=45.041 | | E(DIHE)=86.244 E(IMPR)=16.687 E(VDW )=115.075 E(ELEC)=334.872 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=6.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1583.444 E(kin)=7291.990 temperature=497.829 | | Etotal =-8875.434 grad(E)=34.948 E(BOND)=2317.163 E(ANGL)=2060.943 | | E(DIHE)=1508.018 E(IMPR)=240.833 E(VDW )=540.991 E(ELEC)=-15584.613 | | E(HARM)=0.000 E(CDIH)=15.641 E(NCS )=0.000 E(NOE )=25.590 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1524.539 E(kin)=7337.085 temperature=500.907 | | Etotal =-8861.624 grad(E)=35.185 E(BOND)=2288.053 E(ANGL)=2073.412 | | E(DIHE)=1498.399 E(IMPR)=230.921 E(VDW )=488.651 E(ELEC)=-15487.214 | | E(HARM)=0.000 E(CDIH)=19.333 E(NCS )=0.000 E(NOE )=26.820 | | 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)=52.752 E(kin)=52.523 temperature=3.586 | | Etotal =68.952 grad(E)=0.221 E(BOND)=45.039 E(ANGL)=33.521 | | E(DIHE)=4.816 E(IMPR)=6.005 E(VDW )=33.625 E(ELEC)=43.785 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=5.490 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1031.478 E(kin)=7339.417 temperature=501.067 | | Etotal =-8370.894 grad(E)=35.899 E(BOND)=2356.196 E(ANGL)=2060.900 | | E(DIHE)=1566.833 E(IMPR)=210.767 E(VDW )=519.723 E(ELEC)=-15134.398 | | E(HARM)=0.000 E(CDIH)=16.900 E(NCS )=0.000 E(NOE )=32.184 | | 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 500 steps ----------------------- | E(kin)+E(total)=475.832 E(kin)=60.150 temperature=4.106 | | Etotal =475.745 grad(E)=0.671 E(BOND)=84.161 E(ANGL)=44.222 | | E(DIHE)=84.952 E(IMPR)=17.302 E(VDW )=110.174 E(ELEC)=339.040 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=6.851 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 537072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1646.622 E(kin)=7302.696 temperature=498.560 | | Etotal =-8949.318 grad(E)=35.003 E(BOND)=2339.115 E(ANGL)=2061.064 | | E(DIHE)=1529.830 E(IMPR)=242.013 E(VDW )=435.114 E(ELEC)=-15589.829 | | E(HARM)=0.000 E(CDIH)=11.880 E(NCS )=0.000 E(NOE )=21.495 | | 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)=-1615.376 E(kin)=7332.868 temperature=500.620 | | Etotal =-8948.244 grad(E)=35.031 E(BOND)=2266.363 E(ANGL)=2067.454 | | E(DIHE)=1509.262 E(IMPR)=243.916 E(VDW )=478.679 E(ELEC)=-15557.053 | | E(HARM)=0.000 E(CDIH)=15.210 E(NCS )=0.000 E(NOE )=27.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.542 E(kin)=51.472 temperature=3.514 | | Etotal =60.034 grad(E)=0.288 E(BOND)=47.365 E(ANGL)=36.443 | | E(DIHE)=9.811 E(IMPR)=5.264 E(VDW )=26.375 E(ELEC)=32.519 | | E(HARM)=0.000 E(CDIH)=4.555 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1084.559 E(kin)=7338.821 temperature=501.026 | | Etotal =-8423.381 grad(E)=35.820 E(BOND)=2348.029 E(ANGL)=2061.495 | | E(DIHE)=1561.600 E(IMPR)=213.780 E(VDW )=515.992 E(ELEC)=-15172.821 | | E(HARM)=0.000 E(CDIH)=16.746 E(NCS )=0.000 E(NOE )=31.797 | | 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 550 steps ----------------------- | E(kin)+E(total)=483.885 E(kin)=59.443 temperature=4.058 | | Etotal =483.356 grad(E)=0.692 E(BOND)=85.499 E(ANGL)=43.613 | | E(DIHE)=82.725 E(IMPR)=19.118 E(VDW )=106.006 E(ELEC)=345.482 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=6.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1602.055 E(kin)=7312.056 temperature=499.199 | | Etotal =-8914.110 grad(E)=35.286 E(BOND)=2298.584 E(ANGL)=2089.270 | | E(DIHE)=1504.138 E(IMPR)=235.495 E(VDW )=430.598 E(ELEC)=-15538.320 | | E(HARM)=0.000 E(CDIH)=33.307 E(NCS )=0.000 E(NOE )=32.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1639.459 E(kin)=7318.868 temperature=499.664 | | Etotal =-8958.327 grad(E)=34.977 E(BOND)=2257.020 E(ANGL)=2056.496 | | E(DIHE)=1514.744 E(IMPR)=242.285 E(VDW )=461.339 E(ELEC)=-15536.769 | | E(HARM)=0.000 E(CDIH)=17.401 E(NCS )=0.000 E(NOE )=29.157 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.160 E(kin)=33.309 temperature=2.274 | | Etotal =38.308 grad(E)=0.203 E(BOND)=35.684 E(ANGL)=35.615 | | E(DIHE)=9.254 E(IMPR)=5.982 E(VDW )=18.013 E(ELEC)=34.966 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=5.103 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1130.801 E(kin)=7337.159 temperature=500.913 | | Etotal =-8467.960 grad(E)=35.750 E(BOND)=2340.445 E(ANGL)=2061.079 | | E(DIHE)=1557.695 E(IMPR)=216.156 E(VDW )=511.437 E(ELEC)=-15203.150 | | E(HARM)=0.000 E(CDIH)=16.801 E(NCS )=0.000 E(NOE )=31.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=488.038 E(kin)=57.982 temperature=3.958 | | Etotal =485.949 grad(E)=0.705 E(BOND)=86.254 E(ANGL)=43.026 | | E(DIHE)=80.300 E(IMPR)=20.002 E(VDW )=102.743 E(ELEC)=345.878 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=6.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1724.504 E(kin)=7321.472 temperature=499.842 | | Etotal =-9045.977 grad(E)=34.856 E(BOND)=2235.905 E(ANGL)=2043.552 | | E(DIHE)=1528.811 E(IMPR)=227.202 E(VDW )=483.972 E(ELEC)=-15617.103 | | E(HARM)=0.000 E(CDIH)=18.250 E(NCS )=0.000 E(NOE )=33.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1684.809 E(kin)=7339.095 temperature=501.045 | | Etotal =-9023.904 grad(E)=34.882 E(BOND)=2251.022 E(ANGL)=2049.170 | | E(DIHE)=1505.581 E(IMPR)=228.869 E(VDW )=485.972 E(ELEC)=-15600.843 | | E(HARM)=0.000 E(CDIH)=21.957 E(NCS )=0.000 E(NOE )=34.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.093 E(kin)=37.875 temperature=2.586 | | Etotal =38.725 grad(E)=0.206 E(BOND)=34.272 E(ANGL)=38.008 | | E(DIHE)=11.800 E(IMPR)=6.125 E(VDW )=22.620 E(ELEC)=42.526 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=4.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1173.417 E(kin)=7337.308 temperature=500.923 | | Etotal =-8510.725 grad(E)=35.683 E(BOND)=2333.567 E(ANGL)=2060.163 | | E(DIHE)=1553.686 E(IMPR)=217.134 E(VDW )=509.478 E(ELEC)=-15233.742 | | E(HARM)=0.000 E(CDIH)=17.198 E(NCS )=0.000 E(NOE )=31.792 | | 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 650 steps ----------------------- | E(kin)+E(total)=491.653 E(kin)=56.691 temperature=3.870 | | Etotal =489.941 grad(E)=0.718 E(BOND)=86.750 E(ANGL)=42.778 | | E(DIHE)=78.458 E(IMPR)=19.587 E(VDW )=99.144 E(ELEC)=348.997 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=6.622 | | 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 558246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1839.315 E(kin)=7377.635 temperature=503.676 | | Etotal =-9216.950 grad(E)=34.312 E(BOND)=2201.404 E(ANGL)=2051.962 | | E(DIHE)=1517.517 E(IMPR)=231.282 E(VDW )=435.336 E(ELEC)=-15694.458 | | E(HARM)=0.000 E(CDIH)=14.496 E(NCS )=0.000 E(NOE )=25.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1749.288 E(kin)=7338.353 temperature=500.994 | | Etotal =-9087.641 grad(E)=34.872 E(BOND)=2246.333 E(ANGL)=2033.972 | | E(DIHE)=1522.090 E(IMPR)=236.859 E(VDW )=428.113 E(ELEC)=-15603.099 | | E(HARM)=0.000 E(CDIH)=21.527 E(NCS )=0.000 E(NOE )=26.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.045 E(kin)=41.600 temperature=2.840 | | Etotal =62.076 grad(E)=0.355 E(BOND)=33.963 E(ANGL)=35.325 | | E(DIHE)=8.092 E(IMPR)=5.681 E(VDW )=27.399 E(ELEC)=60.170 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=3.761 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1214.551 E(kin)=7337.382 temperature=500.928 | | Etotal =-8551.933 grad(E)=35.625 E(BOND)=2327.336 E(ANGL)=2058.292 | | E(DIHE)=1551.429 E(IMPR)=218.543 E(VDW )=503.667 E(ELEC)=-15260.124 | | E(HARM)=0.000 E(CDIH)=17.507 E(NCS )=0.000 E(NOE )=31.418 | | 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 700 steps ----------------------- | E(kin)+E(total)=496.518 E(kin)=55.750 temperature=3.806 | | Etotal =495.225 grad(E)=0.729 E(BOND)=87.035 E(ANGL)=42.824 | | E(DIHE)=76.071 E(IMPR)=19.605 E(VDW )=98.082 E(ELEC)=349.866 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=6.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1764.677 E(kin)=7457.799 temperature=509.149 | | Etotal =-9222.476 grad(E)=34.122 E(BOND)=2212.436 E(ANGL)=2018.648 | | E(DIHE)=1537.634 E(IMPR)=224.962 E(VDW )=511.554 E(ELEC)=-15770.761 | | E(HARM)=0.000 E(CDIH)=19.948 E(NCS )=0.000 E(NOE )=23.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1795.374 E(kin)=7316.147 temperature=499.478 | | Etotal =-9111.520 grad(E)=34.844 E(BOND)=2246.672 E(ANGL)=2070.445 | | E(DIHE)=1527.522 E(IMPR)=231.679 E(VDW )=470.162 E(ELEC)=-15702.517 | | E(HARM)=0.000 E(CDIH)=18.295 E(NCS )=0.000 E(NOE )=26.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.219 E(kin)=53.865 temperature=3.677 | | Etotal =70.358 grad(E)=0.452 E(BOND)=37.432 E(ANGL)=44.522 | | E(DIHE)=9.131 E(IMPR)=4.521 E(VDW )=18.041 E(ELEC)=44.061 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=3.640 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1253.272 E(kin)=7335.967 temperature=500.831 | | Etotal =-8589.239 grad(E)=35.573 E(BOND)=2321.958 E(ANGL)=2059.102 | | E(DIHE)=1549.836 E(IMPR)=219.418 E(VDW )=501.433 E(ELEC)=-15289.617 | | E(HARM)=0.000 E(CDIH)=17.559 E(NCS )=0.000 E(NOE )=31.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=501.240 E(kin)=55.878 temperature=3.815 | | Etotal =498.710 grad(E)=0.740 E(BOND)=86.997 E(ANGL)=43.046 | | E(DIHE)=73.771 E(IMPR)=19.257 E(VDW )=95.238 E(ELEC)=355.742 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=6.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1804.260 E(kin)=7446.487 temperature=508.376 | | Etotal =-9250.747 grad(E)=34.031 E(BOND)=2209.366 E(ANGL)=1934.628 | | E(DIHE)=1497.903 E(IMPR)=218.913 E(VDW )=446.432 E(ELEC)=-15604.722 | | E(HARM)=0.000 E(CDIH)=21.400 E(NCS )=0.000 E(NOE )=25.332 | | 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)=-1822.116 E(kin)=7327.983 temperature=500.286 | | Etotal =-9150.099 grad(E)=34.814 E(BOND)=2241.587 E(ANGL)=2036.956 | | E(DIHE)=1509.744 E(IMPR)=223.589 E(VDW )=431.956 E(ELEC)=-15637.519 | | E(HARM)=0.000 E(CDIH)=19.420 E(NCS )=0.000 E(NOE )=24.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.180 E(kin)=48.998 temperature=3.345 | | Etotal =51.391 grad(E)=0.420 E(BOND)=29.680 E(ANGL)=42.840 | | E(DIHE)=11.353 E(IMPR)=5.305 E(VDW )=56.225 E(ELEC)=69.986 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=3.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1288.825 E(kin)=7335.468 temperature=500.797 | | Etotal =-8624.292 grad(E)=35.525 E(BOND)=2316.935 E(ANGL)=2057.718 | | E(DIHE)=1547.330 E(IMPR)=219.679 E(VDW )=497.091 E(ELEC)=-15311.361 | | E(HARM)=0.000 E(CDIH)=17.676 E(NCS )=0.000 E(NOE )=30.640 | | 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 800 steps ----------------------- | E(kin)+E(total)=504.506 E(kin)=55.506 temperature=3.789 | | Etotal =501.761 grad(E)=0.747 E(BOND)=86.769 E(ANGL)=43.366 | | E(DIHE)=72.140 E(IMPR)=18.720 E(VDW )=94.783 E(ELEC)=355.023 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=6.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1801.432 E(kin)=7308.776 temperature=498.975 | | Etotal =-9110.208 grad(E)=34.378 E(BOND)=2188.772 E(ANGL)=2043.931 | | E(DIHE)=1476.220 E(IMPR)=223.878 E(VDW )=454.604 E(ELEC)=-15553.522 | | E(HARM)=0.000 E(CDIH)=22.507 E(NCS )=0.000 E(NOE )=33.402 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1877.148 E(kin)=7320.082 temperature=499.747 | | Etotal =-9197.230 grad(E)=34.778 E(BOND)=2233.389 E(ANGL)=2019.240 | | E(DIHE)=1495.338 E(IMPR)=228.308 E(VDW )=426.460 E(ELEC)=-15646.326 | | E(HARM)=0.000 E(CDIH)=18.063 E(NCS )=0.000 E(NOE )=28.298 | | 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)=42.576 E(kin)=61.832 temperature=4.221 | | Etotal =76.223 grad(E)=0.429 E(BOND)=43.447 E(ANGL)=52.058 | | E(DIHE)=14.000 E(IMPR)=7.490 E(VDW )=24.961 E(ELEC)=41.112 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=3.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1323.432 E(kin)=7334.563 temperature=500.735 | | Etotal =-8657.995 grad(E)=35.481 E(BOND)=2312.020 E(ANGL)=2055.455 | | E(DIHE)=1544.271 E(IMPR)=220.187 E(VDW )=492.936 E(ELEC)=-15331.065 | | E(HARM)=0.000 E(CDIH)=17.698 E(NCS )=0.000 E(NOE )=30.503 | | 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 850 steps ----------------------- | E(kin)+E(total)=508.747 E(kin)=56.015 temperature=3.824 | | Etotal =505.440 grad(E)=0.753 E(BOND)=87.083 E(ANGL)=44.848 | | E(DIHE)=71.129 E(IMPR)=18.364 E(VDW )=93.639 E(ELEC)=353.466 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=6.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1883.454 E(kin)=7336.234 temperature=500.849 | | Etotal =-9219.688 grad(E)=34.722 E(BOND)=2214.364 E(ANGL)=2030.557 | | E(DIHE)=1475.336 E(IMPR)=230.107 E(VDW )=290.776 E(ELEC)=-15504.772 | | E(HARM)=0.000 E(CDIH)=25.568 E(NCS )=0.000 E(NOE )=18.376 | | 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)=-1826.753 E(kin)=7336.495 temperature=500.867 | | Etotal =-9163.248 grad(E)=34.898 E(BOND)=2237.087 E(ANGL)=2010.923 | | E(DIHE)=1473.624 E(IMPR)=220.427 E(VDW )=383.824 E(ELEC)=-15537.086 | | E(HARM)=0.000 E(CDIH)=21.412 E(NCS )=0.000 E(NOE )=26.541 | | 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)=41.729 E(kin)=42.345 temperature=2.891 | | Etotal =59.844 grad(E)=0.337 E(BOND)=33.803 E(ANGL)=33.439 | | E(DIHE)=7.623 E(IMPR)=8.690 E(VDW )=55.851 E(ELEC)=39.670 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=5.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1351.394 E(kin)=7334.670 temperature=500.743 | | Etotal =-8686.064 grad(E)=35.449 E(BOND)=2307.857 E(ANGL)=2052.981 | | E(DIHE)=1540.347 E(IMPR)=220.200 E(VDW )=486.874 E(ELEC)=-15342.511 | | E(HARM)=0.000 E(CDIH)=17.905 E(NCS )=0.000 E(NOE )=30.283 | | 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 900 steps ----------------------- | E(kin)+E(total)=507.773 E(kin)=55.346 temperature=3.779 | | Etotal =504.847 grad(E)=0.748 E(BOND)=86.720 E(ANGL)=45.451 | | E(DIHE)=71.016 E(IMPR)=17.964 E(VDW )=95.284 E(ELEC)=346.860 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=6.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1839.759 E(kin)=7336.181 temperature=500.846 | | Etotal =-9175.940 grad(E)=34.613 E(BOND)=2199.585 E(ANGL)=2028.847 | | E(DIHE)=1485.757 E(IMPR)=235.941 E(VDW )=278.849 E(ELEC)=-15448.984 | | E(HARM)=0.000 E(CDIH)=15.386 E(NCS )=0.000 E(NOE )=28.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1853.845 E(kin)=7318.069 temperature=499.609 | | Etotal =-9171.914 grad(E)=34.834 E(BOND)=2230.197 E(ANGL)=2036.523 | | E(DIHE)=1476.784 E(IMPR)=232.485 E(VDW )=250.935 E(ELEC)=-15449.657 | | E(HARM)=0.000 E(CDIH)=21.791 E(NCS )=0.000 E(NOE )=29.028 | | 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)=37.551 E(kin)=48.923 temperature=3.340 | | Etotal =57.490 grad(E)=0.246 E(BOND)=41.660 E(ANGL)=27.224 | | E(DIHE)=5.215 E(IMPR)=7.205 E(VDW )=13.322 E(ELEC)=42.958 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=5.284 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1377.839 E(kin)=7333.796 temperature=500.683 | | Etotal =-8711.635 grad(E)=35.417 E(BOND)=2303.770 E(ANGL)=2052.114 | | E(DIHE)=1537.001 E(IMPR)=220.847 E(VDW )=474.456 E(ELEC)=-15348.150 | | E(HARM)=0.000 E(CDIH)=18.109 E(NCS )=0.000 E(NOE )=30.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=506.878 E(kin)=55.152 temperature=3.765 | | Etotal =503.388 grad(E)=0.743 E(BOND)=86.698 E(ANGL)=44.828 | | E(DIHE)=70.575 E(IMPR)=17.776 E(VDW )=106.706 E(ELEC)=338.599 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=6.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1931.159 E(kin)=7335.330 temperature=500.788 | | Etotal =-9266.488 grad(E)=34.647 E(BOND)=2172.258 E(ANGL)=2062.854 | | E(DIHE)=1500.460 E(IMPR)=212.354 E(VDW )=350.795 E(ELEC)=-15597.624 | | E(HARM)=0.000 E(CDIH)=11.370 E(NCS )=0.000 E(NOE )=21.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1886.861 E(kin)=7335.929 temperature=500.829 | | Etotal =-9222.790 grad(E)=34.773 E(BOND)=2227.493 E(ANGL)=2029.507 | | E(DIHE)=1493.353 E(IMPR)=230.216 E(VDW )=302.264 E(ELEC)=-15554.664 | | E(HARM)=0.000 E(CDIH)=18.505 E(NCS )=0.000 E(NOE )=30.537 | | 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)=50.030 E(kin)=50.202 temperature=3.427 | | Etotal =67.149 grad(E)=0.266 E(BOND)=44.416 E(ANGL)=24.383 | | E(DIHE)=5.754 E(IMPR)=6.079 E(VDW )=24.960 E(ELEC)=47.544 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=7.416 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1403.290 E(kin)=7333.903 temperature=500.690 | | Etotal =-8737.193 grad(E)=35.385 E(BOND)=2299.956 E(ANGL)=2050.984 | | E(DIHE)=1534.819 E(IMPR)=221.315 E(VDW )=465.847 E(ELEC)=-15358.476 | | E(HARM)=0.000 E(CDIH)=18.129 E(NCS )=0.000 E(NOE )=30.233 | | 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 1000 steps ----------------------- | E(kin)+E(total)=506.470 E(kin)=54.917 temperature=3.749 | | Etotal =503.355 grad(E)=0.740 E(BOND)=86.693 E(ANGL)=44.307 | | E(DIHE)=69.454 E(IMPR)=17.499 E(VDW )=110.709 E(ELEC)=333.250 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=6.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1996.407 E(kin)=7316.262 temperature=499.486 | | Etotal =-9312.668 grad(E)=34.831 E(BOND)=2199.267 E(ANGL)=2026.935 | | E(DIHE)=1489.577 E(IMPR)=242.292 E(VDW )=319.224 E(ELEC)=-15646.367 | | E(HARM)=0.000 E(CDIH)=33.697 E(NCS )=0.000 E(NOE )=22.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1920.643 E(kin)=7331.502 temperature=500.526 | | Etotal =-9252.146 grad(E)=34.736 E(BOND)=2233.574 E(ANGL)=2027.588 | | E(DIHE)=1506.351 E(IMPR)=223.704 E(VDW )=367.856 E(ELEC)=-15654.122 | | E(HARM)=0.000 E(CDIH)=16.134 E(NCS )=0.000 E(NOE )=26.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.024 E(kin)=51.646 temperature=3.526 | | Etotal =65.821 grad(E)=0.261 E(BOND)=39.174 E(ANGL)=34.005 | | E(DIHE)=12.371 E(IMPR)=9.679 E(VDW )=28.253 E(ELEC)=24.338 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=4.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1427.926 E(kin)=7333.789 temperature=500.682 | | Etotal =-8761.715 grad(E)=35.354 E(BOND)=2296.795 E(ANGL)=2049.870 | | E(DIHE)=1533.463 E(IMPR)=221.429 E(VDW )=461.181 E(ELEC)=-15372.554 | | E(HARM)=0.000 E(CDIH)=18.034 E(NCS )=0.000 E(NOE )=30.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=506.466 E(kin)=54.768 temperature=3.739 | | Etotal =503.521 grad(E)=0.737 E(BOND)=86.202 E(ANGL)=44.153 | | E(DIHE)=68.104 E(IMPR)=17.215 E(VDW )=110.210 E(ELEC)=331.299 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=6.474 | | 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 580029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1987.453 E(kin)=7371.001 temperature=503.223 | | Etotal =-9358.455 grad(E)=34.912 E(BOND)=2185.495 E(ANGL)=2020.528 | | E(DIHE)=1468.476 E(IMPR)=225.640 E(VDW )=331.924 E(ELEC)=-15637.518 | | E(HARM)=0.000 E(CDIH)=14.836 E(NCS )=0.000 E(NOE )=32.165 | | 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)=-1998.569 E(kin)=7324.276 temperature=500.033 | | Etotal =-9322.845 grad(E)=34.693 E(BOND)=2219.454 E(ANGL)=2005.384 | | E(DIHE)=1480.611 E(IMPR)=231.842 E(VDW )=359.386 E(ELEC)=-15661.917 | | E(HARM)=0.000 E(CDIH)=19.032 E(NCS )=0.000 E(NOE )=23.362 | | 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)=12.449 E(kin)=38.658 temperature=2.639 | | Etotal =38.367 grad(E)=0.255 E(BOND)=38.178 E(ANGL)=30.654 | | E(DIHE)=8.517 E(IMPR)=6.129 E(VDW )=20.665 E(ELEC)=33.682 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=4.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1453.864 E(kin)=7333.356 temperature=500.653 | | Etotal =-8787.221 grad(E)=35.324 E(BOND)=2293.280 E(ANGL)=2047.848 | | E(DIHE)=1531.061 E(IMPR)=221.902 E(VDW )=456.554 E(ELEC)=-15385.707 | | E(HARM)=0.000 E(CDIH)=18.079 E(NCS )=0.000 E(NOE )=29.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=508.905 E(kin)=54.176 temperature=3.699 | | Etotal =505.705 grad(E)=0.735 E(BOND)=86.132 E(ANGL)=44.604 | | E(DIHE)=67.468 E(IMPR)=17.008 E(VDW )=109.833 E(ELEC)=329.325 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=6.553 | | 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 581551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1821.561 E(kin)=7332.684 temperature=500.607 | | Etotal =-9154.244 grad(E)=35.067 E(BOND)=2229.727 E(ANGL)=2055.879 | | E(DIHE)=1499.742 E(IMPR)=243.681 E(VDW )=267.404 E(ELEC)=-15489.921 | | E(HARM)=0.000 E(CDIH)=15.508 E(NCS )=0.000 E(NOE )=23.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1920.533 E(kin)=7302.983 temperature=498.579 | | Etotal =-9223.516 grad(E)=34.868 E(BOND)=2237.396 E(ANGL)=2025.363 | | E(DIHE)=1482.079 E(IMPR)=235.813 E(VDW )=308.264 E(ELEC)=-15563.886 | | E(HARM)=0.000 E(CDIH)=16.848 E(NCS )=0.000 E(NOE )=34.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.290 E(kin)=45.570 temperature=3.111 | | Etotal =102.511 grad(E)=0.231 E(BOND)=38.665 E(ANGL)=32.561 | | E(DIHE)=9.776 E(IMPR)=7.857 E(VDW )=17.414 E(ELEC)=81.921 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=4.807 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1474.154 E(kin)=7332.036 temperature=500.563 | | Etotal =-8806.190 grad(E)=35.304 E(BOND)=2290.850 E(ANGL)=2046.870 | | E(DIHE)=1528.931 E(IMPR)=222.507 E(VDW )=450.106 E(ELEC)=-15393.454 | | E(HARM)=0.000 E(CDIH)=18.026 E(NCS )=0.000 E(NOE )=29.973 | | 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 1150 steps ----------------------- | E(kin)+E(total)=507.109 E(kin)=54.185 temperature=3.699 | | Etotal =502.983 grad(E)=0.727 E(BOND)=85.388 E(ANGL)=44.386 | | E(DIHE)=66.768 E(IMPR)=16.954 E(VDW )=111.653 E(ELEC)=324.579 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=6.562 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1861.158 E(kin)=7328.284 temperature=500.307 | | Etotal =-9189.442 grad(E)=34.977 E(BOND)=2283.048 E(ANGL)=1987.632 | | E(DIHE)=1482.633 E(IMPR)=242.735 E(VDW )=288.340 E(ELEC)=-15517.096 | | E(HARM)=0.000 E(CDIH)=20.123 E(NCS )=0.000 E(NOE )=23.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1785.635 E(kin)=7328.713 temperature=500.336 | | Etotal =-9114.349 grad(E)=34.987 E(BOND)=2242.077 E(ANGL)=2017.976 | | E(DIHE)=1490.616 E(IMPR)=246.921 E(VDW )=281.620 E(ELEC)=-15439.900 | | E(HARM)=0.000 E(CDIH)=20.126 E(NCS )=0.000 E(NOE )=26.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.546 E(kin)=48.053 temperature=3.281 | | Etotal =66.839 grad(E)=0.273 E(BOND)=36.204 E(ANGL)=29.774 | | E(DIHE)=12.476 E(IMPR)=8.195 E(VDW )=17.696 E(ELEC)=51.383 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=5.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1487.133 E(kin)=7331.897 temperature=500.553 | | Etotal =-8819.030 grad(E)=35.291 E(BOND)=2288.818 E(ANGL)=2045.666 | | E(DIHE)=1527.335 E(IMPR)=223.524 E(VDW )=443.086 E(ELEC)=-15395.389 | | E(HARM)=0.000 E(CDIH)=18.113 E(NCS )=0.000 E(NOE )=29.817 | | 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 1200 steps ----------------------- | E(kin)+E(total)=500.401 E(kin)=53.948 temperature=3.683 | | Etotal =496.416 grad(E)=0.717 E(BOND)=84.480 E(ANGL)=44.253 | | E(DIHE)=65.858 E(IMPR)=17.380 E(VDW )=114.427 E(ELEC)=318.053 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=6.548 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1836.732 E(kin)=7368.237 temperature=503.034 | | Etotal =-9204.969 grad(E)=35.151 E(BOND)=2246.640 E(ANGL)=2039.078 | | E(DIHE)=1489.157 E(IMPR)=245.228 E(VDW )=250.418 E(ELEC)=-15533.033 | | E(HARM)=0.000 E(CDIH)=21.838 E(NCS )=0.000 E(NOE )=35.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1828.243 E(kin)=7321.937 temperature=499.873 | | Etotal =-9150.181 grad(E)=34.909 E(BOND)=2247.967 E(ANGL)=2035.723 | | E(DIHE)=1496.290 E(IMPR)=244.786 E(VDW )=270.860 E(ELEC)=-15499.165 | | E(HARM)=0.000 E(CDIH)=21.828 E(NCS )=0.000 E(NOE )=31.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.225 E(kin)=52.341 temperature=3.573 | | Etotal =62.826 grad(E)=0.395 E(BOND)=45.035 E(ANGL)=38.083 | | E(DIHE)=9.586 E(IMPR)=3.256 E(VDW )=20.088 E(ELEC)=22.560 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=4.975 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-1500.777 E(kin)=7331.499 temperature=500.526 | | Etotal =-8832.276 grad(E)=35.275 E(BOND)=2287.184 E(ANGL)=2045.269 | | E(DIHE)=1526.093 E(IMPR)=224.375 E(VDW )=436.197 E(ELEC)=-15399.540 | | E(HARM)=0.000 E(CDIH)=18.262 E(NCS )=0.000 E(NOE )=29.885 | | 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 1250 steps ----------------------- | E(kin)+E(total)=494.889 E(kin)=53.920 temperature=3.681 | | Etotal =490.857 grad(E)=0.710 E(BOND)=83.646 E(ANGL)=44.066 | | E(DIHE)=64.842 E(IMPR)=17.543 E(VDW )=117.154 E(ELEC)=312.323 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=6.501 | | 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 581993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1905.347 E(kin)=7289.487 temperature=497.658 | | Etotal =-9194.835 grad(E)=35.208 E(BOND)=2289.990 E(ANGL)=2044.350 | | E(DIHE)=1470.385 E(IMPR)=226.698 E(VDW )=324.098 E(ELEC)=-15591.394 | | E(HARM)=0.000 E(CDIH)=13.137 E(NCS )=0.000 E(NOE )=27.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1918.382 E(kin)=7331.527 temperature=500.528 | | Etotal =-9249.909 grad(E)=34.742 E(BOND)=2239.239 E(ANGL)=2035.572 | | E(DIHE)=1479.549 E(IMPR)=232.488 E(VDW )=306.324 E(ELEC)=-15594.313 | | E(HARM)=0.000 E(CDIH)=19.737 E(NCS )=0.000 E(NOE )=31.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.292 E(kin)=55.867 temperature=3.814 | | Etotal =57.054 grad(E)=0.324 E(BOND)=35.385 E(ANGL)=40.443 | | E(DIHE)=6.630 E(IMPR)=3.987 E(VDW )=32.314 E(ELEC)=37.632 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=5.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1516.839 E(kin)=7331.500 temperature=500.526 | | Etotal =-8848.339 grad(E)=35.255 E(BOND)=2285.340 E(ANGL)=2044.896 | | E(DIHE)=1524.303 E(IMPR)=224.687 E(VDW )=431.202 E(ELEC)=-15407.031 | | E(HARM)=0.000 E(CDIH)=18.319 E(NCS )=0.000 E(NOE )=29.947 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=491.924 E(kin)=53.996 temperature=3.686 | | Etotal =488.107 grad(E)=0.707 E(BOND)=82.829 E(ANGL)=43.971 | | E(DIHE)=64.223 E(IMPR)=17.291 E(VDW )=117.733 E(ELEC)=308.628 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=6.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1933.055 E(kin)=7286.580 temperature=497.459 | | Etotal =-9219.635 grad(E)=35.153 E(BOND)=2281.935 E(ANGL)=1916.678 | | E(DIHE)=1446.588 E(IMPR)=243.369 E(VDW )=286.566 E(ELEC)=-15452.499 | | E(HARM)=0.000 E(CDIH)=19.075 E(NCS )=0.000 E(NOE )=38.654 | | 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)=-1905.637 E(kin)=7327.273 temperature=500.238 | | Etotal =-9232.910 grad(E)=34.798 E(BOND)=2235.510 E(ANGL)=2017.316 | | E(DIHE)=1462.286 E(IMPR)=232.093 E(VDW )=300.746 E(ELEC)=-15525.977 | | E(HARM)=0.000 E(CDIH)=16.540 E(NCS )=0.000 E(NOE )=28.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.390 E(kin)=50.910 temperature=3.476 | | Etotal =62.278 grad(E)=0.437 E(BOND)=38.940 E(ANGL)=68.145 | | E(DIHE)=6.538 E(IMPR)=8.003 E(VDW )=25.548 E(ELEC)=40.719 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=5.725 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1531.239 E(kin)=7331.343 temperature=500.516 | | Etotal =-8862.582 grad(E)=35.238 E(BOND)=2283.494 E(ANGL)=2043.874 | | E(DIHE)=1522.006 E(IMPR)=224.961 E(VDW )=426.370 E(ELEC)=-15411.437 | | E(HARM)=0.000 E(CDIH)=18.253 E(NCS )=0.000 E(NOE )=29.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=488.323 E(kin)=53.891 temperature=3.679 | | Etotal =484.606 grad(E)=0.704 E(BOND)=82.166 E(ANGL)=45.398 | | E(DIHE)=64.114 E(IMPR)=17.095 E(VDW )=118.232 E(ELEC)=303.792 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=6.445 | | 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 582189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1925.333 E(kin)=7312.918 temperature=499.258 | | Etotal =-9238.251 grad(E)=34.936 E(BOND)=2316.494 E(ANGL)=1961.062 | | E(DIHE)=1471.162 E(IMPR)=231.718 E(VDW )=336.806 E(ELEC)=-15597.052 | | E(HARM)=0.000 E(CDIH)=14.292 E(NCS )=0.000 E(NOE )=27.266 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1908.002 E(kin)=7322.897 temperature=499.939 | | Etotal =-9230.899 grad(E)=34.820 E(BOND)=2244.255 E(ANGL)=1969.136 | | E(DIHE)=1464.261 E(IMPR)=235.623 E(VDW )=301.651 E(ELEC)=-15493.637 | | E(HARM)=0.000 E(CDIH)=19.816 E(NCS )=0.000 E(NOE )=27.995 | | 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)=14.270 E(kin)=37.574 temperature=2.565 | | Etotal =38.887 grad(E)=0.297 E(BOND)=40.202 E(ANGL)=38.144 | | E(DIHE)=9.348 E(IMPR)=3.934 E(VDW )=43.906 E(ELEC)=65.681 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=5.299 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1544.695 E(kin)=7331.042 temperature=500.495 | | Etotal =-8875.736 grad(E)=35.223 E(BOND)=2282.093 E(ANGL)=2041.205 | | E(DIHE)=1519.944 E(IMPR)=225.342 E(VDW )=421.916 E(ELEC)=-15414.372 | | E(HARM)=0.000 E(CDIH)=18.309 E(NCS )=0.000 E(NOE )=29.829 | | 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 1400 steps ----------------------- | E(kin)+E(total)=484.602 E(kin)=53.417 temperature=3.647 | | Etotal =480.814 grad(E)=0.698 E(BOND)=81.369 E(ANGL)=47.241 | | E(DIHE)=63.888 E(IMPR)=16.919 E(VDW )=118.676 E(ELEC)=298.965 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=6.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1750.239 E(kin)=7349.822 temperature=501.777 | | Etotal =-9100.060 grad(E)=35.145 E(BOND)=2304.999 E(ANGL)=1946.648 | | E(DIHE)=1501.833 E(IMPR)=215.573 E(VDW )=236.975 E(ELEC)=-15359.919 | | E(HARM)=0.000 E(CDIH)=22.343 E(NCS )=0.000 E(NOE )=31.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1803.993 E(kin)=7304.157 temperature=498.659 | | Etotal =-9108.150 grad(E)=34.928 E(BOND)=2251.684 E(ANGL)=2027.741 | | E(DIHE)=1489.577 E(IMPR)=223.738 E(VDW )=273.906 E(ELEC)=-15423.570 | | E(HARM)=0.000 E(CDIH)=19.479 E(NCS )=0.000 E(NOE )=29.293 | | 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)=71.414 E(kin)=39.816 temperature=2.718 | | Etotal =67.840 grad(E)=0.226 E(BOND)=37.455 E(ANGL)=43.765 | | E(DIHE)=17.523 E(IMPR)=9.107 E(VDW )=33.280 E(ELEC)=80.467 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=3.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1553.636 E(kin)=7330.115 temperature=500.432 | | Etotal =-8883.751 grad(E)=35.213 E(BOND)=2281.044 E(ANGL)=2040.741 | | E(DIHE)=1518.896 E(IMPR)=225.287 E(VDW )=416.812 E(ELEC)=-15414.690 | | E(HARM)=0.000 E(CDIH)=18.349 E(NCS )=0.000 E(NOE )=29.810 | | 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 1450 steps ----------------------- | E(kin)+E(total)=478.702 E(kin)=53.233 temperature=3.634 | | Etotal =474.518 grad(E)=0.689 E(BOND)=80.448 E(ANGL)=47.189 | | E(DIHE)=63.105 E(IMPR)=16.713 E(VDW )=119.858 E(ELEC)=294.150 | | E(HARM)=0.000 E(CDIH)=5.556 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 | ------------------------------------------------------------------------------- NBONDS: found 581301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1824.936 E(kin)=7347.914 temperature=501.647 | | Etotal =-9172.850 grad(E)=34.780 E(BOND)=2211.094 E(ANGL)=1988.130 | | E(DIHE)=1496.239 E(IMPR)=246.527 E(VDW )=211.629 E(ELEC)=-15389.444 | | E(HARM)=0.000 E(CDIH)=29.601 E(NCS )=0.000 E(NOE )=33.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1827.361 E(kin)=7331.878 temperature=500.552 | | Etotal =-9159.240 grad(E)=34.901 E(BOND)=2245.822 E(ANGL)=1990.724 | | E(DIHE)=1486.839 E(IMPR)=225.309 E(VDW )=223.442 E(ELEC)=-15384.388 | | E(HARM)=0.000 E(CDIH)=20.740 E(NCS )=0.000 E(NOE )=32.273 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.507 E(kin)=48.659 temperature=3.322 | | Etotal =56.847 grad(E)=0.386 E(BOND)=41.199 E(ANGL)=30.818 | | E(DIHE)=7.622 E(IMPR)=6.630 E(VDW )=16.553 E(ELEC)=49.430 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=8.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1562.760 E(kin)=7330.173 temperature=500.436 | | Etotal =-8892.934 grad(E)=35.202 E(BOND)=2279.870 E(ANGL)=2039.073 | | E(DIHE)=1517.828 E(IMPR)=225.287 E(VDW )=410.366 E(ELEC)=-15413.680 | | E(HARM)=0.000 E(CDIH)=18.429 E(NCS )=0.000 E(NOE )=29.892 | | 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 1500 steps ----------------------- | E(kin)+E(total)=473.263 E(kin)=53.088 temperature=3.624 | | Etotal =469.270 grad(E)=0.684 E(BOND)=79.703 E(ANGL)=47.591 | | E(DIHE)=62.326 E(IMPR)=16.477 E(VDW )=122.886 E(ELEC)=289.398 | | E(HARM)=0.000 E(CDIH)=5.543 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 | ------------------------------------------------------------------------------- NBONDS: found 580986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1849.980 E(kin)=7372.316 temperature=503.313 | | Etotal =-9222.296 grad(E)=34.786 E(BOND)=2249.810 E(ANGL)=2070.775 | | E(DIHE)=1500.155 E(IMPR)=245.302 E(VDW )=256.753 E(ELEC)=-15590.085 | | E(HARM)=0.000 E(CDIH)=18.982 E(NCS )=0.000 E(NOE )=26.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1771.021 E(kin)=7327.233 temperature=500.235 | | Etotal =-9098.254 grad(E)=34.993 E(BOND)=2261.945 E(ANGL)=2050.936 | | E(DIHE)=1497.894 E(IMPR)=244.456 E(VDW )=225.443 E(ELEC)=-15432.962 | | E(HARM)=0.000 E(CDIH)=20.830 E(NCS )=0.000 E(NOE )=33.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.577 E(kin)=47.668 temperature=3.254 | | Etotal =63.544 grad(E)=0.228 E(BOND)=38.719 E(ANGL)=46.375 | | E(DIHE)=4.537 E(IMPR)=7.003 E(VDW )=36.984 E(ELEC)=70.881 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=3.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1569.478 E(kin)=7330.079 temperature=500.429 | | Etotal =-8899.557 grad(E)=35.196 E(BOND)=2279.292 E(ANGL)=2039.456 | | E(DIHE)=1517.185 E(IMPR)=225.906 E(VDW )=404.401 E(ELEC)=-15414.302 | | E(HARM)=0.000 E(CDIH)=18.506 E(NCS )=0.000 E(NOE )=29.999 | | 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 1550 steps ----------------------- | E(kin)+E(total)=467.079 E(kin)=52.924 temperature=3.613 | | Etotal =463.203 grad(E)=0.675 E(BOND)=78.779 E(ANGL)=47.598 | | E(DIHE)=61.419 E(IMPR)=16.607 E(VDW )=125.402 E(ELEC)=284.997 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=6.418 | | 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 581960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1781.422 E(kin)=7397.159 temperature=505.009 | | Etotal =-9178.581 grad(E)=34.815 E(BOND)=2277.747 E(ANGL)=1980.525 | | E(DIHE)=1490.786 E(IMPR)=242.776 E(VDW )=211.594 E(ELEC)=-15426.988 | | E(HARM)=0.000 E(CDIH)=16.948 E(NCS )=0.000 E(NOE )=28.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1850.196 E(kin)=7316.212 temperature=499.482 | | Etotal =-9166.408 grad(E)=34.929 E(BOND)=2258.790 E(ANGL)=2032.488 | | E(DIHE)=1488.384 E(IMPR)=241.205 E(VDW )=236.062 E(ELEC)=-15472.839 | | E(HARM)=0.000 E(CDIH)=18.103 E(NCS )=0.000 E(NOE )=31.400 | | 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)=49.373 E(kin)=41.339 temperature=2.822 | | Etotal =63.586 grad(E)=0.102 E(BOND)=29.874 E(ANGL)=47.146 | | E(DIHE)=9.092 E(IMPR)=5.571 E(VDW )=29.550 E(ELEC)=63.076 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=7.252 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1578.251 E(kin)=7329.645 temperature=500.400 | | Etotal =-8907.896 grad(E)=35.187 E(BOND)=2278.651 E(ANGL)=2039.238 | | E(DIHE)=1516.285 E(IMPR)=226.384 E(VDW )=399.140 E(ELEC)=-15416.131 | | E(HARM)=0.000 E(CDIH)=18.494 E(NCS )=0.000 E(NOE )=30.043 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=462.393 E(kin)=52.656 temperature=3.595 | | Etotal =458.404 grad(E)=0.666 E(BOND)=77.800 E(ANGL)=47.600 | | E(DIHE)=60.680 E(IMPR)=16.590 E(VDW )=126.962 E(ELEC)=280.914 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=6.451 | | 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 583478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1797.964 E(kin)=7340.308 temperature=501.128 | | Etotal =-9138.272 grad(E)=35.206 E(BOND)=2347.174 E(ANGL)=2005.621 | | E(DIHE)=1450.892 E(IMPR)=240.375 E(VDW )=279.405 E(ELEC)=-15504.375 | | E(HARM)=0.000 E(CDIH)=21.469 E(NCS )=0.000 E(NOE )=21.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1791.570 E(kin)=7325.270 temperature=500.101 | | Etotal =-9116.839 grad(E)=34.983 E(BOND)=2261.835 E(ANGL)=2027.703 | | E(DIHE)=1464.813 E(IMPR)=242.488 E(VDW )=276.892 E(ELEC)=-15437.324 | | E(HARM)=0.000 E(CDIH)=21.834 E(NCS )=0.000 E(NOE )=24.919 | | 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)=17.786 E(kin)=31.984 temperature=2.184 | | Etotal =35.115 grad(E)=0.215 E(BOND)=38.782 E(ANGL)=37.630 | | E(DIHE)=11.896 E(IMPR)=3.601 E(VDW )=23.199 E(ELEC)=45.149 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=4.115 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1584.715 E(kin)=7329.513 temperature=500.391 | | Etotal =-8914.227 grad(E)=35.181 E(BOND)=2278.142 E(ANGL)=2038.889 | | E(DIHE)=1514.725 E(IMPR)=226.872 E(VDW )=395.436 E(ELEC)=-15416.773 | | E(HARM)=0.000 E(CDIH)=18.595 E(NCS )=0.000 E(NOE )=29.888 | | 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 1650 steps ----------------------- | E(kin)+E(total)=456.809 E(kin)=52.155 temperature=3.561 | | Etotal =452.865 grad(E)=0.658 E(BOND)=76.963 E(ANGL)=47.370 | | E(DIHE)=60.437 E(IMPR)=16.580 E(VDW )=126.832 E(ELEC)=276.761 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=6.452 | | 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 584410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2012.586 E(kin)=7273.049 temperature=496.536 | | Etotal =-9285.634 grad(E)=34.831 E(BOND)=2303.629 E(ANGL)=1981.620 | | E(DIHE)=1445.326 E(IMPR)=220.446 E(VDW )=389.698 E(ELEC)=-15682.103 | | E(HARM)=0.000 E(CDIH)=24.446 E(NCS )=0.000 E(NOE )=31.303 | | 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)=-1876.708 E(kin)=7348.118 temperature=501.661 | | Etotal =-9224.826 grad(E)=34.886 E(BOND)=2255.488 E(ANGL)=2016.178 | | E(DIHE)=1456.399 E(IMPR)=233.017 E(VDW )=310.069 E(ELEC)=-15544.115 | | E(HARM)=0.000 E(CDIH)=20.460 E(NCS )=0.000 E(NOE )=27.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.548 E(kin)=51.729 temperature=3.532 | | Etotal =82.803 grad(E)=0.219 E(BOND)=31.511 E(ANGL)=39.521 | | E(DIHE)=9.925 E(IMPR)=4.764 E(VDW )=37.765 E(ELEC)=87.460 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=2.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1593.303 E(kin)=7330.060 temperature=500.428 | | Etotal =-8923.363 grad(E)=35.173 E(BOND)=2277.475 E(ANGL)=2038.221 | | E(DIHE)=1513.010 E(IMPR)=227.053 E(VDW )=392.925 E(ELEC)=-15420.518 | | E(HARM)=0.000 E(CDIH)=18.650 E(NCS )=0.000 E(NOE )=29.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=452.853 E(kin)=52.238 temperature=3.566 | | Etotal =449.456 grad(E)=0.651 E(BOND)=76.111 E(ANGL)=47.313 | | E(DIHE)=60.376 E(IMPR)=16.388 E(VDW )=125.949 E(ELEC)=273.919 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=6.377 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1793.348 E(kin)=7306.250 temperature=498.802 | | Etotal =-9099.598 grad(E)=34.555 E(BOND)=2227.096 E(ANGL)=2030.054 | | E(DIHE)=1469.763 E(IMPR)=250.147 E(VDW )=323.658 E(ELEC)=-15446.385 | | E(HARM)=0.000 E(CDIH)=16.233 E(NCS )=0.000 E(NOE )=29.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1920.331 E(kin)=7296.708 temperature=498.151 | | Etotal =-9217.039 grad(E)=34.757 E(BOND)=2244.087 E(ANGL)=2029.779 | | E(DIHE)=1457.220 E(IMPR)=220.997 E(VDW )=330.270 E(ELEC)=-15545.673 | | E(HARM)=0.000 E(CDIH)=18.512 E(NCS )=0.000 E(NOE )=27.769 | | 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)=65.551 E(kin)=37.401 temperature=2.553 | | Etotal =81.959 grad(E)=0.256 E(BOND)=41.174 E(ANGL)=32.470 | | E(DIHE)=12.863 E(IMPR)=10.099 E(VDW )=27.278 E(ELEC)=68.477 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=2.871 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1602.647 E(kin)=7329.107 temperature=500.363 | | Etotal =-8931.753 grad(E)=35.161 E(BOND)=2276.521 E(ANGL)=2037.980 | | E(DIHE)=1511.416 E(IMPR)=226.880 E(VDW )=391.135 E(ELEC)=-15424.094 | | E(HARM)=0.000 E(CDIH)=18.646 E(NCS )=0.000 E(NOE )=29.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=449.786 E(kin)=52.169 temperature=3.562 | | Etotal =445.898 grad(E)=0.647 E(BOND)=75.543 E(ANGL)=46.975 | | E(DIHE)=60.268 E(IMPR)=16.273 E(VDW )=124.660 E(ELEC)=271.029 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=6.313 | | 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 586460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1900.133 E(kin)=7412.995 temperature=506.090 | | Etotal =-9313.128 grad(E)=34.575 E(BOND)=2194.461 E(ANGL)=1987.315 | | E(DIHE)=1482.159 E(IMPR)=236.058 E(VDW )=263.292 E(ELEC)=-15522.035 | | E(HARM)=0.000 E(CDIH)=30.002 E(NCS )=0.000 E(NOE )=15.620 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1826.718 E(kin)=7340.097 temperature=501.113 | | Etotal =-9166.815 grad(E)=34.839 E(BOND)=2250.825 E(ANGL)=2040.689 | | E(DIHE)=1475.360 E(IMPR)=242.719 E(VDW )=351.565 E(ELEC)=-15567.482 | | E(HARM)=0.000 E(CDIH)=17.022 E(NCS )=0.000 E(NOE )=22.486 | | 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)=56.010 E(kin)=45.953 temperature=3.137 | | Etotal =75.005 grad(E)=0.280 E(BOND)=40.092 E(ANGL)=26.811 | | E(DIHE)=6.156 E(IMPR)=6.911 E(VDW )=51.900 E(ELEC)=50.411 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=5.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1608.871 E(kin)=7329.412 temperature=500.384 | | Etotal =-8938.283 grad(E)=35.152 E(BOND)=2275.808 E(ANGL)=2038.055 | | E(DIHE)=1510.414 E(IMPR)=227.320 E(VDW )=390.036 E(ELEC)=-15428.077 | | E(HARM)=0.000 E(CDIH)=18.601 E(NCS )=0.000 E(NOE )=29.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=445.119 E(kin)=52.038 temperature=3.553 | | Etotal =441.532 grad(E)=0.642 E(BOND)=74.905 E(ANGL)=46.536 | | E(DIHE)=59.728 E(IMPR)=16.296 E(VDW )=123.392 E(ELEC)=268.406 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=6.407 | | 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 586594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1885.963 E(kin)=7395.022 temperature=504.863 | | Etotal =-9280.985 grad(E)=34.671 E(BOND)=2202.129 E(ANGL)=1964.252 | | E(DIHE)=1452.137 E(IMPR)=226.054 E(VDW )=348.781 E(ELEC)=-15516.859 | | E(HARM)=0.000 E(CDIH)=11.142 E(NCS )=0.000 E(NOE )=31.380 | | 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)=-1941.833 E(kin)=7322.193 temperature=499.891 | | Etotal =-9264.026 grad(E)=34.729 E(BOND)=2241.300 E(ANGL)=1994.162 | | E(DIHE)=1453.374 E(IMPR)=230.248 E(VDW )=309.690 E(ELEC)=-15534.643 | | E(HARM)=0.000 E(CDIH)=17.670 E(NCS )=0.000 E(NOE )=24.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.242 E(kin)=48.668 temperature=3.323 | | Etotal =56.564 grad(E)=0.154 E(BOND)=26.870 E(ANGL)=40.602 | | E(DIHE)=9.802 E(IMPR)=7.714 E(VDW )=15.493 E(ELEC)=22.680 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=5.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1617.870 E(kin)=7329.217 temperature=500.370 | | Etotal =-8947.087 grad(E)=35.140 E(BOND)=2274.875 E(ANGL)=2036.869 | | E(DIHE)=1508.872 E(IMPR)=227.399 E(VDW )=387.864 E(ELEC)=-15430.957 | | E(HARM)=0.000 E(CDIH)=18.575 E(NCS )=0.000 E(NOE )=29.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=442.410 E(kin)=51.963 temperature=3.548 | | Etotal =438.814 grad(E)=0.637 E(BOND)=74.229 E(ANGL)=46.928 | | E(DIHE)=59.659 E(IMPR)=16.131 E(VDW )=122.435 E(ELEC)=265.344 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=6.440 | | 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 586808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1848.615 E(kin)=7323.345 temperature=499.969 | | Etotal =-9171.959 grad(E)=34.930 E(BOND)=2221.087 E(ANGL)=2149.253 | | E(DIHE)=1441.386 E(IMPR)=239.701 E(VDW )=153.627 E(ELEC)=-15414.148 | | E(HARM)=0.000 E(CDIH)=19.241 E(NCS )=0.000 E(NOE )=17.893 | | 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)=-1896.218 E(kin)=7318.178 temperature=499.617 | | Etotal =-9214.396 grad(E)=34.748 E(BOND)=2246.152 E(ANGL)=2021.204 | | E(DIHE)=1441.417 E(IMPR)=238.409 E(VDW )=265.114 E(ELEC)=-15472.727 | | E(HARM)=0.000 E(CDIH)=17.971 E(NCS )=0.000 E(NOE )=28.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.293 E(kin)=36.041 temperature=2.461 | | Etotal =44.777 grad(E)=0.163 E(BOND)=42.218 E(ANGL)=42.544 | | E(DIHE)=6.516 E(IMPR)=6.085 E(VDW )=42.281 E(ELEC)=41.685 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=7.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1625.195 E(kin)=7328.927 temperature=500.351 | | Etotal =-8954.121 grad(E)=35.130 E(BOND)=2274.119 E(ANGL)=2036.456 | | E(DIHE)=1507.097 E(IMPR)=227.688 E(VDW )=384.634 E(ELEC)=-15432.057 | | E(HARM)=0.000 E(CDIH)=18.560 E(NCS )=0.000 E(NOE )=29.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=438.840 E(kin)=51.637 temperature=3.525 | | Etotal =435.172 grad(E)=0.632 E(BOND)=73.708 E(ANGL)=46.885 | | E(DIHE)=59.860 E(IMPR)=16.045 E(VDW )=122.593 E(ELEC)=262.002 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=6.473 | | 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 586392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1963.114 E(kin)=7350.089 temperature=501.795 | | Etotal =-9313.202 grad(E)=34.094 E(BOND)=2185.336 E(ANGL)=2041.534 | | E(DIHE)=1469.689 E(IMPR)=222.013 E(VDW )=225.695 E(ELEC)=-15510.229 | | E(HARM)=0.000 E(CDIH)=11.622 E(NCS )=0.000 E(NOE )=41.137 | | 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)=-1894.751 E(kin)=7337.326 temperature=500.924 | | Etotal =-9232.077 grad(E)=34.687 E(BOND)=2235.787 E(ANGL)=2038.700 | | E(DIHE)=1454.457 E(IMPR)=231.039 E(VDW )=165.394 E(ELEC)=-15402.284 | | E(HARM)=0.000 E(CDIH)=15.225 E(NCS )=0.000 E(NOE )=29.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.201 E(kin)=43.315 temperature=2.957 | | Etotal =59.281 grad(E)=0.310 E(BOND)=40.058 E(ANGL)=42.703 | | E(DIHE)=13.534 E(IMPR)=5.418 E(VDW )=25.708 E(ELEC)=58.495 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=8.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1632.106 E(kin)=7329.142 temperature=500.365 | | Etotal =-8961.248 grad(E)=35.119 E(BOND)=2273.136 E(ANGL)=2036.514 | | E(DIHE)=1505.748 E(IMPR)=227.774 E(VDW )=379.013 E(ELEC)=-15431.293 | | E(HARM)=0.000 E(CDIH)=18.474 E(NCS )=0.000 E(NOE )=29.386 | | 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 1950 steps ----------------------- | E(kin)+E(total)=435.311 E(kin)=51.458 temperature=3.513 | | Etotal =431.901 grad(E)=0.630 E(BOND)=73.290 E(ANGL)=46.784 | | E(DIHE)=59.710 E(IMPR)=15.871 E(VDW )=125.942 E(ELEC)=258.833 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=6.529 | | 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 586996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1926.522 E(kin)=7298.913 temperature=498.301 | | Etotal =-9225.435 grad(E)=34.665 E(BOND)=2272.480 E(ANGL)=2028.248 | | E(DIHE)=1460.267 E(IMPR)=233.884 E(VDW )=335.351 E(ELEC)=-15607.071 | | E(HARM)=0.000 E(CDIH)=16.207 E(NCS )=0.000 E(NOE )=35.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1904.628 E(kin)=7319.208 temperature=499.687 | | Etotal =-9223.837 grad(E)=34.641 E(BOND)=2242.664 E(ANGL)=2030.872 | | E(DIHE)=1459.525 E(IMPR)=231.827 E(VDW )=277.483 E(ELEC)=-15518.793 | | E(HARM)=0.000 E(CDIH)=16.394 E(NCS )=0.000 E(NOE )=36.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.934 E(kin)=52.909 temperature=3.612 | | Etotal =53.473 grad(E)=0.330 E(BOND)=44.112 E(ANGL)=38.335 | | E(DIHE)=15.976 E(IMPR)=10.658 E(VDW )=24.044 E(ELEC)=35.789 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=4.491 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1638.919 E(kin)=7328.894 temperature=500.348 | | Etotal =-8967.813 grad(E)=35.107 E(BOND)=2272.374 E(ANGL)=2036.373 | | E(DIHE)=1504.592 E(IMPR)=227.876 E(VDW )=376.474 E(ELEC)=-15433.481 | | E(HARM)=0.000 E(CDIH)=18.422 E(NCS )=0.000 E(NOE )=29.557 | | 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 2000 steps ----------------------- | E(kin)+E(total)=431.957 E(kin)=51.518 temperature=3.517 | | Etotal =428.518 grad(E)=0.629 E(BOND)=72.859 E(ANGL)=46.600 | | E(DIHE)=59.453 E(IMPR)=15.774 E(VDW )=125.422 E(ELEC)=256.005 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=6.572 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4914 SELRPN: 0 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : -0.02034 0.02325 -0.02086 ang. mom. [amu A/ps] : 61258.63374-101851.96555-295577.07661 kin. ener. [Kcal/mol] : 0.40803 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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 12634 exclusions, 4287 interactions(1-4) and 8347 GB exclusions NBONDS: found 587379 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)=-746.486 E(kin)=7400.345 temperature=505.226 | | Etotal =-8146.831 grad(E)=34.165 E(BOND)=2227.482 E(ANGL)=2084.785 | | E(DIHE)=2433.779 E(IMPR)=327.438 E(VDW )=335.351 E(ELEC)=-15607.071 | | E(HARM)=0.000 E(CDIH)=16.207 E(NCS )=0.000 E(NOE )=35.199 | | 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 587357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-888.308 E(kin)=7359.952 temperature=502.469 | | Etotal =-8248.260 grad(E)=35.089 E(BOND)=2282.791 E(ANGL)=2055.426 | | E(DIHE)=2310.787 E(IMPR)=271.908 E(VDW )=249.853 E(ELEC)=-15472.504 | | E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=40.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-814.127 E(kin)=7342.603 temperature=501.284 | | Etotal =-8156.730 grad(E)=35.274 E(BOND)=2319.504 E(ANGL)=2065.593 | | E(DIHE)=2338.008 E(IMPR)=284.677 E(VDW )=291.246 E(ELEC)=-15505.484 | | E(HARM)=0.000 E(CDIH)=17.113 E(NCS )=0.000 E(NOE )=32.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.588 E(kin)=55.266 temperature=3.773 | | Etotal =77.022 grad(E)=0.547 E(BOND)=44.517 E(ANGL)=36.033 | | E(DIHE)=31.602 E(IMPR)=20.085 E(VDW )=22.774 E(ELEC)=39.563 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=6.114 | | 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 587220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-979.921 E(kin)=7350.335 temperature=501.812 | | Etotal =-8330.256 grad(E)=35.202 E(BOND)=2269.296 E(ANGL)=2108.992 | | E(DIHE)=2286.015 E(IMPR)=274.409 E(VDW )=293.985 E(ELEC)=-15614.102 | | E(HARM)=0.000 E(CDIH)=25.469 E(NCS )=0.000 E(NOE )=25.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-931.714 E(kin)=7336.090 temperature=500.840 | | Etotal =-8267.804 grad(E)=35.063 E(BOND)=2302.141 E(ANGL)=2055.747 | | E(DIHE)=2297.780 E(IMPR)=282.226 E(VDW )=281.516 E(ELEC)=-15538.116 | | E(HARM)=0.000 E(CDIH)=19.666 E(NCS )=0.000 E(NOE )=31.235 | | 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)=27.132 E(kin)=53.481 temperature=3.651 | | Etotal =61.986 grad(E)=0.455 E(BOND)=47.442 E(ANGL)=39.843 | | E(DIHE)=14.951 E(IMPR)=13.230 E(VDW )=45.622 E(ELEC)=58.815 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=3.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-872.920 E(kin)=7339.346 temperature=501.062 | | Etotal =-8212.267 grad(E)=35.168 E(BOND)=2310.823 E(ANGL)=2060.670 | | E(DIHE)=2317.894 E(IMPR)=283.452 E(VDW )=286.381 E(ELEC)=-15521.800 | | E(HARM)=0.000 E(CDIH)=18.390 E(NCS )=0.000 E(NOE )=31.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=71.445 E(kin)=54.479 temperature=3.719 | | Etotal =89.284 grad(E)=0.514 E(BOND)=46.815 E(ANGL)=38.304 | | E(DIHE)=31.870 E(IMPR)=17.051 E(VDW )=36.382 E(ELEC)=52.711 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=5.077 | | 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 586889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1032.521 E(kin)=7293.759 temperature=497.950 | | Etotal =-8326.280 grad(E)=35.294 E(BOND)=2333.318 E(ANGL)=1961.881 | | E(DIHE)=2336.309 E(IMPR)=271.498 E(VDW )=379.743 E(ELEC)=-15663.580 | | E(HARM)=0.000 E(CDIH)=20.917 E(NCS )=0.000 E(NOE )=33.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1055.120 E(kin)=7329.156 temperature=500.366 | | Etotal =-8384.276 grad(E)=34.954 E(BOND)=2286.637 E(ANGL)=2014.891 | | E(DIHE)=2313.957 E(IMPR)=280.088 E(VDW )=294.565 E(ELEC)=-15621.943 | | E(HARM)=0.000 E(CDIH)=18.519 E(NCS )=0.000 E(NOE )=29.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.592 E(kin)=54.354 temperature=3.711 | | Etotal =60.145 grad(E)=0.365 E(BOND)=34.090 E(ANGL)=46.963 | | E(DIHE)=15.785 E(IMPR)=6.962 E(VDW )=35.315 E(ELEC)=29.998 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=4.129 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-933.654 E(kin)=7335.949 temperature=500.830 | | Etotal =-8269.603 grad(E)=35.097 E(BOND)=2302.761 E(ANGL)=2045.410 | | E(DIHE)=2316.582 E(IMPR)=282.330 E(VDW )=289.109 E(ELEC)=-15555.181 | | E(HARM)=0.000 E(CDIH)=18.433 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.071 E(kin)=54.649 temperature=3.731 | | Etotal =114.434 grad(E)=0.480 E(BOND)=44.480 E(ANGL)=46.680 | | E(DIHE)=27.634 E(IMPR)=14.577 E(VDW )=36.236 E(ELEC)=66.188 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=4.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-960.133 E(kin)=7228.420 temperature=493.489 | | Etotal =-8188.553 grad(E)=35.655 E(BOND)=2363.570 E(ANGL)=2049.357 | | E(DIHE)=2302.185 E(IMPR)=277.323 E(VDW )=286.253 E(ELEC)=-15526.702 | | E(HARM)=0.000 E(CDIH)=29.173 E(NCS )=0.000 E(NOE )=30.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-990.612 E(kin)=7314.772 temperature=499.384 | | Etotal =-8305.384 grad(E)=35.020 E(BOND)=2299.697 E(ANGL)=2026.733 | | E(DIHE)=2311.115 E(IMPR)=281.416 E(VDW )=289.978 E(ELEC)=-15565.859 | | E(HARM)=0.000 E(CDIH)=19.597 E(NCS )=0.000 E(NOE )=31.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.980 E(kin)=47.681 temperature=3.255 | | Etotal =56.248 grad(E)=0.475 E(BOND)=45.380 E(ANGL)=36.327 | | E(DIHE)=7.866 E(IMPR)=7.097 E(VDW )=31.895 E(ELEC)=39.499 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=2.340 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-947.893 E(kin)=7330.655 temperature=500.469 | | Etotal =-8278.548 grad(E)=35.078 E(BOND)=2301.995 E(ANGL)=2040.741 | | E(DIHE)=2315.215 E(IMPR)=282.102 E(VDW )=289.326 E(ELEC)=-15557.850 | | E(HARM)=0.000 E(CDIH)=18.724 E(NCS )=0.000 E(NOE )=31.200 | | 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 200 steps ----------------------- | E(kin)+E(total)=95.930 E(kin)=53.780 temperature=3.672 | | Etotal =104.175 grad(E)=0.480 E(BOND)=44.726 E(ANGL)=45.051 | | E(DIHE)=24.368 E(IMPR)=13.119 E(VDW )=35.203 E(ELEC)=60.803 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=4.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.03391 0.00660 -0.02775 ang. mom. [amu A/ps] : 521663.56379 11969.22580 -28045.69588 kin. ener. [Kcal/mol] : 0.57651 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1184.490 E(kin)=6883.032 temperature=469.909 | | Etotal =-8067.523 grad(E)=35.113 E(BOND)=2317.144 E(ANGL)=2105.885 | | E(DIHE)=2302.185 E(IMPR)=388.253 E(VDW )=286.253 E(ELEC)=-15526.702 | | E(HARM)=0.000 E(CDIH)=29.173 E(NCS )=0.000 E(NOE )=30.288 | | 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 586837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1564.906 E(kin)=6946.034 temperature=474.210 | | Etotal =-8510.940 grad(E)=34.729 E(BOND)=2287.336 E(ANGL)=1938.094 | | E(DIHE)=2302.207 E(IMPR)=306.322 E(VDW )=246.879 E(ELEC)=-15645.178 | | E(HARM)=0.000 E(CDIH)=16.425 E(NCS )=0.000 E(NOE )=36.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1371.191 E(kin)=7005.618 temperature=478.278 | | Etotal =-8376.809 grad(E)=34.763 E(BOND)=2257.416 E(ANGL)=1965.822 | | E(DIHE)=2293.230 E(IMPR)=331.345 E(VDW )=311.554 E(ELEC)=-15584.993 | | E(HARM)=0.000 E(CDIH)=19.712 E(NCS )=0.000 E(NOE )=29.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.123 E(kin)=38.161 temperature=2.605 | | Etotal =117.530 grad(E)=0.230 E(BOND)=47.487 E(ANGL)=44.951 | | E(DIHE)=6.127 E(IMPR)=22.845 E(VDW )=28.844 E(ELEC)=48.096 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=2.423 | | 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 587475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1597.562 E(kin)=7010.630 temperature=478.620 | | Etotal =-8608.192 grad(E)=34.492 E(BOND)=2171.018 E(ANGL)=1965.536 | | E(DIHE)=2331.433 E(IMPR)=318.268 E(VDW )=294.439 E(ELEC)=-15739.944 | | E(HARM)=0.000 E(CDIH)=17.652 E(NCS )=0.000 E(NOE )=33.406 | | 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)=-1630.487 E(kin)=6963.279 temperature=475.388 | | Etotal =-8593.767 grad(E)=34.391 E(BOND)=2219.565 E(ANGL)=1919.580 | | E(DIHE)=2307.092 E(IMPR)=311.808 E(VDW )=274.249 E(ELEC)=-15677.060 | | E(HARM)=0.000 E(CDIH)=15.739 E(NCS )=0.000 E(NOE )=35.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.428 E(kin)=37.708 temperature=2.574 | | Etotal =39.360 grad(E)=0.172 E(BOND)=42.791 E(ANGL)=32.886 | | E(DIHE)=12.287 E(IMPR)=5.389 E(VDW )=42.367 E(ELEC)=54.837 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=4.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1500.839 E(kin)=6984.449 temperature=476.833 | | Etotal =-8485.288 grad(E)=34.577 E(BOND)=2238.490 E(ANGL)=1942.701 | | E(DIHE)=2300.161 E(IMPR)=321.577 E(VDW )=292.901 E(ELEC)=-15631.027 | | E(HARM)=0.000 E(CDIH)=17.725 E(NCS )=0.000 E(NOE )=32.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.867 E(kin)=43.442 temperature=2.966 | | Etotal =139.459 grad(E)=0.275 E(BOND)=49.002 E(ANGL)=45.669 | | E(DIHE)=11.929 E(IMPR)=19.259 E(VDW )=40.760 E(ELEC)=69.132 | | E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=4.903 | | 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 588022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1762.299 E(kin)=6946.988 temperature=474.275 | | Etotal =-8709.287 grad(E)=34.210 E(BOND)=2214.599 E(ANGL)=1894.407 | | E(DIHE)=2309.445 E(IMPR)=318.438 E(VDW )=339.255 E(ELEC)=-15835.694 | | E(HARM)=0.000 E(CDIH)=16.086 E(NCS )=0.000 E(NOE )=34.176 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1691.268 E(kin)=6975.752 temperature=476.239 | | Etotal =-8667.020 grad(E)=34.302 E(BOND)=2215.161 E(ANGL)=1929.266 | | E(DIHE)=2322.048 E(IMPR)=315.452 E(VDW )=275.562 E(ELEC)=-15768.152 | | E(HARM)=0.000 E(CDIH)=14.872 E(NCS )=0.000 E(NOE )=28.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.913 E(kin)=43.548 temperature=2.973 | | Etotal =56.325 grad(E)=0.166 E(BOND)=43.771 E(ANGL)=30.283 | | E(DIHE)=7.566 E(IMPR)=14.207 E(VDW )=29.225 E(ELEC)=56.654 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=3.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1564.316 E(kin)=6981.550 temperature=476.635 | | Etotal =-8545.865 grad(E)=34.485 E(BOND)=2230.714 E(ANGL)=1938.222 | | E(DIHE)=2307.457 E(IMPR)=319.535 E(VDW )=287.122 E(ELEC)=-15676.735 | | E(HARM)=0.000 E(CDIH)=16.774 E(NCS )=0.000 E(NOE )=31.046 | | 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 150 steps ----------------------- | E(kin)+E(total)=157.226 E(kin)=43.670 temperature=2.981 | | Etotal =146.160 grad(E)=0.277 E(BOND)=48.584 E(ANGL)=41.668 | | E(DIHE)=14.846 E(IMPR)=17.969 E(VDW )=38.198 E(ELEC)=91.840 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=4.755 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1726.106 E(kin)=6932.892 temperature=473.313 | | Etotal =-8658.998 grad(E)=34.087 E(BOND)=2191.994 E(ANGL)=1877.180 | | E(DIHE)=2339.459 E(IMPR)=343.649 E(VDW )=260.874 E(ELEC)=-15725.451 | | E(HARM)=0.000 E(CDIH)=25.432 E(NCS )=0.000 E(NOE )=27.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1820.411 E(kin)=6951.550 temperature=474.587 | | Etotal =-8771.961 grad(E)=34.112 E(BOND)=2190.341 E(ANGL)=1932.555 | | E(DIHE)=2321.755 E(IMPR)=316.578 E(VDW )=273.481 E(ELEC)=-15856.892 | | E(HARM)=0.000 E(CDIH)=17.386 E(NCS )=0.000 E(NOE )=32.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.482 E(kin)=58.122 temperature=3.968 | | Etotal =79.511 grad(E)=0.301 E(BOND)=37.698 E(ANGL)=36.169 | | E(DIHE)=13.093 E(IMPR)=9.668 E(VDW )=43.295 E(ELEC)=58.388 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=8.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1628.339 E(kin)=6974.050 temperature=476.123 | | Etotal =-8602.389 grad(E)=34.392 E(BOND)=2220.621 E(ANGL)=1936.805 | | E(DIHE)=2311.031 E(IMPR)=318.796 E(VDW )=283.712 E(ELEC)=-15721.774 | | E(HARM)=0.000 E(CDIH)=16.927 E(NCS )=0.000 E(NOE )=31.493 | | 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 200 steps ----------------------- | E(kin)+E(total)=177.410 E(kin)=49.433 temperature=3.375 | | Etotal =164.886 grad(E)=0.326 E(BOND)=49.307 E(ANGL)=40.438 | | E(DIHE)=15.700 E(IMPR)=16.345 E(VDW )=39.973 E(ELEC)=115.169 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=5.999 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00954 0.03128 0.06281 ang. mom. [amu A/ps] : -11680.44936 -73732.54375-282898.63692 kin. ener. [Kcal/mol] : 1.47231 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1867.368 E(kin)=6640.984 temperature=453.384 | | Etotal =-8508.352 grad(E)=33.716 E(BOND)=2152.728 E(ANGL)=1929.632 | | E(DIHE)=2339.459 E(IMPR)=481.109 E(VDW )=260.874 E(ELEC)=-15725.451 | | E(HARM)=0.000 E(CDIH)=25.432 E(NCS )=0.000 E(NOE )=27.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2430.687 E(kin)=6650.890 temperature=454.061 | | Etotal =-9081.577 grad(E)=33.003 E(BOND)=2086.429 E(ANGL)=1849.500 | | E(DIHE)=2318.412 E(IMPR)=352.773 E(VDW )=268.290 E(ELEC)=-16002.256 | | E(HARM)=0.000 E(CDIH)=17.122 E(NCS )=0.000 E(NOE )=28.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2145.879 E(kin)=6661.026 temperature=454.752 | | Etotal =-8806.905 grad(E)=33.470 E(BOND)=2138.334 E(ANGL)=1920.326 | | E(DIHE)=2328.600 E(IMPR)=377.648 E(VDW )=259.501 E(ELEC)=-15882.087 | | E(HARM)=0.000 E(CDIH)=17.808 E(NCS )=0.000 E(NOE )=32.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.057 E(kin)=49.836 temperature=3.402 | | Etotal =184.203 grad(E)=0.297 E(BOND)=38.954 E(ANGL)=38.021 | | E(DIHE)=10.312 E(IMPR)=32.594 E(VDW )=15.232 E(ELEC)=97.236 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=7.294 | | 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 591030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2410.682 E(kin)=6562.053 temperature=447.996 | | Etotal =-8972.735 grad(E)=33.063 E(BOND)=2159.232 E(ANGL)=1840.410 | | E(DIHE)=2297.100 E(IMPR)=350.123 E(VDW )=351.526 E(ELEC)=-16010.028 | | E(HARM)=0.000 E(CDIH)=17.385 E(NCS )=0.000 E(NOE )=21.517 | | 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)=-2454.212 E(kin)=6586.447 temperature=449.661 | | Etotal =-9040.659 grad(E)=33.113 E(BOND)=2113.404 E(ANGL)=1847.856 | | E(DIHE)=2311.158 E(IMPR)=349.567 E(VDW )=305.498 E(ELEC)=-16010.546 | | E(HARM)=0.000 E(CDIH)=15.609 E(NCS )=0.000 E(NOE )=26.794 | | 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)=20.782 E(kin)=43.219 temperature=2.951 | | Etotal =47.802 grad(E)=0.180 E(BOND)=32.378 E(ANGL)=26.252 | | E(DIHE)=10.284 E(IMPR)=5.500 E(VDW )=28.674 E(ELEC)=18.995 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=4.540 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2300.046 E(kin)=6623.736 temperature=452.207 | | Etotal =-8923.782 grad(E)=33.292 E(BOND)=2125.869 E(ANGL)=1884.091 | | E(DIHE)=2319.879 E(IMPR)=363.608 E(VDW )=282.499 E(ELEC)=-15946.317 | | E(HARM)=0.000 E(CDIH)=16.709 E(NCS )=0.000 E(NOE )=29.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=200.035 E(kin)=59.718 temperature=4.077 | | Etotal =178.236 grad(E)=0.304 E(BOND)=37.924 E(ANGL)=48.789 | | E(DIHE)=13.495 E(IMPR)=27.266 E(VDW )=32.497 E(ELEC)=95.043 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=6.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2424.814 E(kin)=6568.790 temperature=448.456 | | Etotal =-8993.604 grad(E)=33.035 E(BOND)=2115.007 E(ANGL)=1855.814 | | E(DIHE)=2296.359 E(IMPR)=341.272 E(VDW )=365.758 E(ELEC)=-16008.784 | | E(HARM)=0.000 E(CDIH)=16.002 E(NCS )=0.000 E(NOE )=24.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2396.856 E(kin)=6593.507 temperature=450.143 | | Etotal =-8990.363 grad(E)=33.175 E(BOND)=2115.851 E(ANGL)=1870.094 | | E(DIHE)=2303.995 E(IMPR)=342.832 E(VDW )=343.616 E(ELEC)=-16013.653 | | E(HARM)=0.000 E(CDIH)=17.108 E(NCS )=0.000 E(NOE )=29.794 | | 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)=33.355 E(kin)=40.411 temperature=2.759 | | Etotal =49.517 grad(E)=0.163 E(BOND)=31.961 E(ANGL)=17.939 | | E(DIHE)=10.031 E(IMPR)=12.443 E(VDW )=25.779 E(ELEC)=40.146 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=3.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2332.316 E(kin)=6613.660 temperature=451.519 | | Etotal =-8945.976 grad(E)=33.253 E(BOND)=2122.529 E(ANGL)=1879.425 | | E(DIHE)=2314.585 E(IMPR)=356.683 E(VDW )=302.872 E(ELEC)=-15968.762 | | E(HARM)=0.000 E(CDIH)=16.842 E(NCS )=0.000 E(NOE )=29.851 | | 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 150 steps ----------------------- | E(kin)+E(total)=170.674 E(kin)=55.901 temperature=3.816 | | Etotal =151.596 grad(E)=0.271 E(BOND)=36.354 E(ANGL)=41.686 | | E(DIHE)=14.526 E(IMPR)=25.361 E(VDW )=41.900 E(ELEC)=86.988 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=5.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2458.288 E(kin)=6630.057 temperature=452.638 | | Etotal =-9088.345 grad(E)=32.796 E(BOND)=2062.829 E(ANGL)=1830.181 | | E(DIHE)=2289.398 E(IMPR)=328.741 E(VDW )=283.797 E(ELEC)=-15920.554 | | E(HARM)=0.000 E(CDIH)=13.461 E(NCS )=0.000 E(NOE )=23.801 | | 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)=-2428.769 E(kin)=6597.071 temperature=450.386 | | Etotal =-9025.840 grad(E)=33.094 E(BOND)=2110.404 E(ANGL)=1839.597 | | E(DIHE)=2299.399 E(IMPR)=335.886 E(VDW )=293.412 E(ELEC)=-15947.440 | | E(HARM)=0.000 E(CDIH)=18.509 E(NCS )=0.000 E(NOE )=24.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.998 E(kin)=34.034 temperature=2.324 | | Etotal =40.853 grad(E)=0.216 E(BOND)=35.156 E(ANGL)=26.257 | | E(DIHE)=5.354 E(IMPR)=12.770 E(VDW )=21.945 E(ELEC)=33.717 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=3.906 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2356.429 E(kin)=6609.513 temperature=451.236 | | Etotal =-8965.942 grad(E)=33.213 E(BOND)=2119.498 E(ANGL)=1869.468 | | E(DIHE)=2310.788 E(IMPR)=351.484 E(VDW )=300.507 E(ELEC)=-15963.432 | | E(HARM)=0.000 E(CDIH)=17.259 E(NCS )=0.000 E(NOE )=28.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.025 E(kin)=51.816 temperature=3.537 | | Etotal =137.292 grad(E)=0.267 E(BOND)=36.439 E(ANGL)=42.108 | | E(DIHE)=14.445 E(IMPR)=24.581 E(VDW )=38.130 E(ELEC)=77.748 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=5.986 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.04482 -0.03490 -0.01783 ang. mom. [amu A/ps] :-257583.02445-201320.57804-231807.89724 kin. ener. [Kcal/mol] : 1.04070 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2766.389 E(kin)=6172.643 temperature=421.410 | | Etotal =-8939.032 grad(E)=32.513 E(BOND)=2025.790 E(ANGL)=1885.037 | | E(DIHE)=2289.398 E(IMPR)=460.238 E(VDW )=283.797 E(ELEC)=-15920.554 | | E(HARM)=0.000 E(CDIH)=13.461 E(NCS )=0.000 E(NOE )=23.801 | | 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 594442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3145.611 E(kin)=6205.598 temperature=423.660 | | Etotal =-9351.210 grad(E)=32.074 E(BOND)=2046.030 E(ANGL)=1714.068 | | E(DIHE)=2295.946 E(IMPR)=366.888 E(VDW )=444.992 E(ELEC)=-16258.014 | | E(HARM)=0.000 E(CDIH)=10.937 E(NCS )=0.000 E(NOE )=27.945 | | 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)=-2966.882 E(kin)=6272.199 temperature=428.207 | | Etotal =-9239.080 grad(E)=32.316 E(BOND)=2034.200 E(ANGL)=1753.601 | | E(DIHE)=2303.479 E(IMPR)=388.635 E(VDW )=316.013 E(ELEC)=-16080.800 | | E(HARM)=0.000 E(CDIH)=17.934 E(NCS )=0.000 E(NOE )=27.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.061 E(kin)=40.627 temperature=2.774 | | Etotal =124.669 grad(E)=0.283 E(BOND)=31.034 E(ANGL)=41.715 | | E(DIHE)=10.356 E(IMPR)=19.093 E(VDW )=51.090 E(ELEC)=121.479 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=6.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3245.269 E(kin)=6262.302 temperature=427.531 | | Etotal =-9507.572 grad(E)=31.764 E(BOND)=2006.711 E(ANGL)=1707.590 | | E(DIHE)=2284.154 E(IMPR)=363.207 E(VDW )=371.736 E(ELEC)=-16279.401 | | E(HARM)=0.000 E(CDIH)=16.037 E(NCS )=0.000 E(NOE )=22.393 | | 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)=-3149.248 E(kin)=6238.611 temperature=425.914 | | Etotal =-9387.858 grad(E)=32.113 E(BOND)=2026.181 E(ANGL)=1728.890 | | E(DIHE)=2298.976 E(IMPR)=356.853 E(VDW )=414.911 E(ELEC)=-16255.005 | | E(HARM)=0.000 E(CDIH)=15.769 E(NCS )=0.000 E(NOE )=25.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.078 E(kin)=42.103 temperature=2.874 | | Etotal =70.427 grad(E)=0.169 E(BOND)=28.979 E(ANGL)=32.042 | | E(DIHE)=5.493 E(IMPR)=10.981 E(VDW )=27.997 E(ELEC)=27.025 | | E(HARM)=0.000 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=4.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3058.065 E(kin)=6255.405 temperature=427.060 | | Etotal =-9313.469 grad(E)=32.215 E(BOND)=2030.191 E(ANGL)=1741.246 | | E(DIHE)=2301.228 E(IMPR)=372.744 E(VDW )=365.462 E(ELEC)=-16167.902 | | E(HARM)=0.000 E(CDIH)=16.851 E(NCS )=0.000 E(NOE )=26.712 | | 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 100 steps ----------------------- | E(kin)+E(total)=133.778 E(kin)=44.650 temperature=3.048 | | Etotal =125.638 grad(E)=0.254 E(BOND)=30.291 E(ANGL)=39.193 | | E(DIHE)=8.590 E(IMPR)=22.251 E(VDW )=64.360 E(ELEC)=123.817 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=5.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3279.606 E(kin)=6258.314 temperature=427.259 | | Etotal =-9537.920 grad(E)=32.152 E(BOND)=2023.415 E(ANGL)=1761.366 | | E(DIHE)=2285.454 E(IMPR)=356.697 E(VDW )=372.737 E(ELEC)=-16374.637 | | E(HARM)=0.000 E(CDIH)=12.325 E(NCS )=0.000 E(NOE )=24.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3234.764 E(kin)=6230.587 temperature=425.366 | | Etotal =-9465.351 grad(E)=32.054 E(BOND)=2020.966 E(ANGL)=1734.267 | | E(DIHE)=2283.032 E(IMPR)=362.479 E(VDW )=389.437 E(ELEC)=-16298.078 | | E(HARM)=0.000 E(CDIH)=16.015 E(NCS )=0.000 E(NOE )=26.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.568 E(kin)=39.267 temperature=2.681 | | Etotal =48.144 grad(E)=0.199 E(BOND)=23.695 E(ANGL)=26.772 | | E(DIHE)=5.718 E(IMPR)=9.177 E(VDW )=40.005 E(ELEC)=63.314 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=3.698 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3116.964 E(kin)=6247.132 temperature=426.496 | | Etotal =-9364.097 grad(E)=32.161 E(BOND)=2027.116 E(ANGL)=1738.919 | | E(DIHE)=2295.163 E(IMPR)=369.322 E(VDW )=373.454 E(ELEC)=-16211.294 | | E(HARM)=0.000 E(CDIH)=16.573 E(NCS )=0.000 E(NOE )=26.652 | | 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 150 steps ----------------------- | E(kin)+E(total)=138.285 E(kin)=44.496 temperature=3.038 | | Etotal =128.149 grad(E)=0.249 E(BOND)=28.597 E(ANGL)=35.690 | | E(DIHE)=11.561 E(IMPR)=19.533 E(VDW )=58.504 E(ELEC)=123.783 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=4.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3235.282 E(kin)=6301.910 temperature=430.235 | | Etotal =-9537.192 grad(E)=31.714 E(BOND)=1978.512 E(ANGL)=1697.513 | | E(DIHE)=2286.765 E(IMPR)=368.992 E(VDW )=430.608 E(ELEC)=-16345.706 | | E(HARM)=0.000 E(CDIH)=19.518 E(NCS )=0.000 E(NOE )=26.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3282.796 E(kin)=6219.910 temperature=424.637 | | Etotal =-9502.705 grad(E)=32.039 E(BOND)=2023.842 E(ANGL)=1745.930 | | E(DIHE)=2284.664 E(IMPR)=376.106 E(VDW )=428.585 E(ELEC)=-16403.202 | | E(HARM)=0.000 E(CDIH)=14.074 E(NCS )=0.000 E(NOE )=27.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.252 E(kin)=39.446 temperature=2.693 | | Etotal =54.076 grad(E)=0.293 E(BOND)=31.802 E(ANGL)=34.511 | | E(DIHE)=8.207 E(IMPR)=20.025 E(VDW )=30.853 E(ELEC)=34.784 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=6.166 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3158.422 E(kin)=6240.327 temperature=426.031 | | Etotal =-9398.749 grad(E)=32.131 E(BOND)=2026.297 E(ANGL)=1740.672 | | E(DIHE)=2292.538 E(IMPR)=371.018 E(VDW )=387.237 E(ELEC)=-16259.271 | | E(HARM)=0.000 E(CDIH)=15.948 E(NCS )=0.000 E(NOE )=26.813 | | 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 200 steps ----------------------- | E(kin)+E(total)=140.808 E(kin)=44.865 temperature=3.063 | | Etotal =129.035 grad(E)=0.266 E(BOND)=29.465 E(ANGL)=35.529 | | E(DIHE)=11.736 E(IMPR)=19.876 E(VDW )=58.094 E(ELEC)=136.746 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=5.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : -0.02061 0.01020 -0.02384 ang. mom. [amu A/ps] : 132410.85412-197806.00568 101004.47847 kin. ener. [Kcal/mol] : 0.32216 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3467.210 E(kin)=5910.160 temperature=403.490 | | Etotal =-9377.370 grad(E)=31.467 E(BOND)=1941.633 E(ANGL)=1746.617 | | E(DIHE)=2286.765 E(IMPR)=516.589 E(VDW )=430.608 E(ELEC)=-16345.706 | | E(HARM)=0.000 E(CDIH)=19.518 E(NCS )=0.000 E(NOE )=26.608 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3925.317 E(kin)=5870.846 temperature=400.806 | | Etotal =-9796.163 grad(E)=31.295 E(BOND)=1950.442 E(ANGL)=1631.525 | | E(DIHE)=2287.829 E(IMPR)=343.952 E(VDW )=296.834 E(ELEC)=-16354.802 | | E(HARM)=0.000 E(CDIH)=14.693 E(NCS )=0.000 E(NOE )=33.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3751.966 E(kin)=5915.905 temperature=403.883 | | Etotal =-9667.871 grad(E)=31.427 E(BOND)=1958.116 E(ANGL)=1692.889 | | E(DIHE)=2284.980 E(IMPR)=386.733 E(VDW )=373.645 E(ELEC)=-16411.678 | | E(HARM)=0.000 E(CDIH)=14.797 E(NCS )=0.000 E(NOE )=32.648 | | 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)=143.323 E(kin)=46.667 temperature=3.186 | | Etotal =125.296 grad(E)=0.358 E(BOND)=38.195 E(ANGL)=38.804 | | E(DIHE)=7.613 E(IMPR)=39.012 E(VDW )=49.388 E(ELEC)=47.190 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=9.589 | | 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 596544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3967.636 E(kin)=5874.069 temperature=401.026 | | Etotal =-9841.705 grad(E)=31.420 E(BOND)=1940.829 E(ANGL)=1611.766 | | E(DIHE)=2282.851 E(IMPR)=348.345 E(VDW )=443.145 E(ELEC)=-16506.668 | | E(HARM)=0.000 E(CDIH)=13.167 E(NCS )=0.000 E(NOE )=24.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3937.075 E(kin)=5863.992 temperature=400.338 | | Etotal =-9801.066 grad(E)=31.192 E(BOND)=1936.199 E(ANGL)=1617.071 | | E(DIHE)=2275.106 E(IMPR)=348.100 E(VDW )=422.815 E(ELEC)=-16445.119 | | E(HARM)=0.000 E(CDIH)=15.537 E(NCS )=0.000 E(NOE )=29.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.933 E(kin)=34.718 temperature=2.370 | | Etotal =39.787 grad(E)=0.209 E(BOND)=37.562 E(ANGL)=19.780 | | E(DIHE)=6.230 E(IMPR)=8.206 E(VDW )=52.706 E(ELEC)=62.038 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=4.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3844.520 E(kin)=5889.949 temperature=402.111 | | Etotal =-9734.469 grad(E)=31.309 E(BOND)=1947.158 E(ANGL)=1654.980 | | E(DIHE)=2280.043 E(IMPR)=367.416 E(VDW )=398.230 E(ELEC)=-16428.399 | | E(HARM)=0.000 E(CDIH)=15.167 E(NCS )=0.000 E(NOE )=30.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.970 E(kin)=48.635 temperature=3.320 | | Etotal =114.352 grad(E)=0.316 E(BOND)=39.433 E(ANGL)=48.842 | | E(DIHE)=8.530 E(IMPR)=34.173 E(VDW )=56.683 E(ELEC)=57.597 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=7.760 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3991.165 E(kin)=5842.869 temperature=398.896 | | Etotal =-9834.035 grad(E)=31.188 E(BOND)=1924.042 E(ANGL)=1590.083 | | E(DIHE)=2264.197 E(IMPR)=365.187 E(VDW )=392.538 E(ELEC)=-16421.240 | | E(HARM)=0.000 E(CDIH)=9.424 E(NCS )=0.000 E(NOE )=41.734 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4017.816 E(kin)=5861.202 temperature=400.148 | | Etotal =-9879.018 grad(E)=31.056 E(BOND)=1917.080 E(ANGL)=1613.219 | | E(DIHE)=2291.027 E(IMPR)=354.436 E(VDW )=374.632 E(ELEC)=-16477.391 | | E(HARM)=0.000 E(CDIH)=12.051 E(NCS )=0.000 E(NOE )=35.928 | | 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)=19.578 E(kin)=33.879 temperature=2.313 | | Etotal =35.009 grad(E)=0.201 E(BOND)=31.943 E(ANGL)=30.425 | | E(DIHE)=13.938 E(IMPR)=12.551 E(VDW )=23.346 E(ELEC)=39.420 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=5.090 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3902.286 E(kin)=5880.366 temperature=401.456 | | Etotal =-9782.652 grad(E)=31.225 E(BOND)=1937.132 E(ANGL)=1641.060 | | E(DIHE)=2283.704 E(IMPR)=363.089 E(VDW )=390.364 E(ELEC)=-16444.729 | | E(HARM)=0.000 E(CDIH)=14.129 E(NCS )=0.000 E(NOE )=32.600 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.613 E(kin)=46.294 temperature=3.161 | | Etotal =117.343 grad(E)=0.307 E(BOND)=39.722 E(ANGL)=47.817 | | E(DIHE)=11.835 E(IMPR)=29.470 E(VDW )=49.471 E(ELEC)=57.122 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=7.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4147.750 E(kin)=5912.009 temperature=403.617 | | Etotal =-10059.759 grad(E)=30.744 E(BOND)=1862.290 E(ANGL)=1580.087 | | E(DIHE)=2282.048 E(IMPR)=331.669 E(VDW )=325.647 E(ELEC)=-16480.546 | | E(HARM)=0.000 E(CDIH)=10.136 E(NCS )=0.000 E(NOE )=28.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4037.716 E(kin)=5880.399 temperature=401.459 | | Etotal =-9918.115 grad(E)=31.009 E(BOND)=1915.174 E(ANGL)=1609.291 | | E(DIHE)=2285.118 E(IMPR)=350.869 E(VDW )=393.035 E(ELEC)=-16518.604 | | E(HARM)=0.000 E(CDIH)=16.031 E(NCS )=0.000 E(NOE )=30.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.270 E(kin)=32.794 temperature=2.239 | | Etotal =69.085 grad(E)=0.279 E(BOND)=31.036 E(ANGL)=30.914 | | E(DIHE)=7.455 E(IMPR)=14.688 E(VDW )=34.036 E(ELEC)=37.328 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=4.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3936.143 E(kin)=5880.375 temperature=401.457 | | Etotal =-9816.518 grad(E)=31.171 E(BOND)=1931.642 E(ANGL)=1633.117 | | E(DIHE)=2284.058 E(IMPR)=360.034 E(VDW )=391.032 E(ELEC)=-16463.198 | | E(HARM)=0.000 E(CDIH)=14.604 E(NCS )=0.000 E(NOE )=32.193 | | 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 200 steps ----------------------- | E(kin)+E(total)=136.442 E(kin)=43.315 temperature=2.957 | | Etotal =122.314 grad(E)=0.314 E(BOND)=38.917 E(ANGL)=46.293 | | E(DIHE)=10.923 E(IMPR)=27.079 E(VDW )=46.114 E(ELEC)=61.797 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=6.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.01225 0.05829 0.04031 ang. mom. [amu A/ps] : 96806.40160 124545.72593 88339.76622 kin. ener. [Kcal/mol] : 1.51877 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4419.555 E(kin)=5490.113 temperature=374.814 | | Etotal =-9909.668 grad(E)=30.631 E(BOND)=1831.788 E(ANGL)=1628.011 | | E(DIHE)=2282.048 E(IMPR)=464.337 E(VDW )=325.647 E(ELEC)=-16480.546 | | E(HARM)=0.000 E(CDIH)=10.136 E(NCS )=0.000 E(NOE )=28.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4799.210 E(kin)=5563.332 temperature=379.812 | | Etotal =-10362.542 grad(E)=29.782 E(BOND)=1796.279 E(ANGL)=1493.397 | | E(DIHE)=2262.535 E(IMPR)=351.568 E(VDW )=426.934 E(ELEC)=-16740.669 | | E(HARM)=0.000 E(CDIH)=14.069 E(NCS )=0.000 E(NOE )=33.345 | | 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)=-4591.883 E(kin)=5540.626 temperature=378.262 | | Etotal =-10132.509 grad(E)=30.428 E(BOND)=1850.659 E(ANGL)=1578.302 | | E(DIHE)=2276.381 E(IMPR)=373.716 E(VDW )=408.140 E(ELEC)=-16664.982 | | E(HARM)=0.000 E(CDIH)=16.005 E(NCS )=0.000 E(NOE )=29.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.363 E(kin)=34.631 temperature=2.364 | | Etotal =133.301 grad(E)=0.275 E(BOND)=42.021 E(ANGL)=42.906 | | E(DIHE)=7.170 E(IMPR)=33.505 E(VDW )=30.379 E(ELEC)=83.832 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=3.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4798.027 E(kin)=5495.977 temperature=375.214 | | Etotal =-10294.003 grad(E)=30.266 E(BOND)=1781.884 E(ANGL)=1584.991 | | E(DIHE)=2273.156 E(IMPR)=351.714 E(VDW )=488.591 E(ELEC)=-16819.739 | | E(HARM)=0.000 E(CDIH)=11.121 E(NCS )=0.000 E(NOE )=34.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4811.277 E(kin)=5492.467 temperature=374.974 | | Etotal =-10303.744 grad(E)=30.104 E(BOND)=1828.888 E(ANGL)=1539.466 | | E(DIHE)=2279.768 E(IMPR)=342.070 E(VDW )=490.282 E(ELEC)=-16831.403 | | E(HARM)=0.000 E(CDIH)=12.393 E(NCS )=0.000 E(NOE )=34.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.260 E(kin)=26.193 temperature=1.788 | | Etotal =26.685 grad(E)=0.204 E(BOND)=30.448 E(ANGL)=34.001 | | E(DIHE)=7.940 E(IMPR)=14.097 E(VDW )=38.555 E(ELEC)=53.288 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=4.530 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4701.580 E(kin)=5516.546 temperature=376.618 | | Etotal =-10218.126 grad(E)=30.266 E(BOND)=1839.773 E(ANGL)=1558.884 | | E(DIHE)=2278.075 E(IMPR)=357.893 E(VDW )=449.211 E(ELEC)=-16748.192 | | E(HARM)=0.000 E(CDIH)=14.199 E(NCS )=0.000 E(NOE )=32.031 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.715 E(kin)=39.020 temperature=2.664 | | Etotal =128.728 grad(E)=0.291 E(BOND)=38.274 E(ANGL)=43.308 | | E(DIHE)=7.752 E(IMPR)=30.183 E(VDW )=53.773 E(ELEC)=108.893 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=4.890 | | 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 598085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4794.139 E(kin)=5524.987 temperature=377.194 | | Etotal =-10319.127 grad(E)=30.117 E(BOND)=1793.184 E(ANGL)=1600.341 | | E(DIHE)=2299.151 E(IMPR)=320.106 E(VDW )=534.079 E(ELEC)=-16907.251 | | E(HARM)=0.000 E(CDIH)=10.344 E(NCS )=0.000 E(NOE )=30.919 | | 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)=-4801.470 E(kin)=5492.786 temperature=374.996 | | Etotal =-10294.256 grad(E)=30.108 E(BOND)=1827.446 E(ANGL)=1545.351 | | E(DIHE)=2283.774 E(IMPR)=349.292 E(VDW )=471.448 E(ELEC)=-16816.607 | | E(HARM)=0.000 E(CDIH)=13.653 E(NCS )=0.000 E(NOE )=31.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.602 E(kin)=26.196 temperature=1.788 | | Etotal =26.300 grad(E)=0.129 E(BOND)=28.303 E(ANGL)=32.183 | | E(DIHE)=10.314 E(IMPR)=20.056 E(VDW )=24.670 E(ELEC)=42.606 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=4.111 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4734.877 E(kin)=5508.626 temperature=376.077 | | Etotal =-10243.503 grad(E)=30.213 E(BOND)=1835.664 E(ANGL)=1554.373 | | E(DIHE)=2279.974 E(IMPR)=355.026 E(VDW )=456.623 E(ELEC)=-16770.997 | | E(HARM)=0.000 E(CDIH)=14.017 E(NCS )=0.000 E(NOE )=31.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.349 E(kin)=37.003 temperature=2.526 | | Etotal =112.097 grad(E)=0.260 E(BOND)=35.741 E(ANGL)=40.451 | | E(DIHE)=9.096 E(IMPR)=27.529 E(VDW )=47.333 E(ELEC)=97.726 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=4.655 | | 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 599941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4956.759 E(kin)=5551.817 temperature=379.026 | | Etotal =-10508.577 grad(E)=29.602 E(BOND)=1759.631 E(ANGL)=1536.166 | | E(DIHE)=2279.799 E(IMPR)=354.254 E(VDW )=501.844 E(ELEC)=-16982.232 | | E(HARM)=0.000 E(CDIH)=13.774 E(NCS )=0.000 E(NOE )=28.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4870.038 E(kin)=5513.012 temperature=376.377 | | Etotal =-10383.049 grad(E)=29.983 E(BOND)=1830.346 E(ANGL)=1548.989 | | E(DIHE)=2278.862 E(IMPR)=341.124 E(VDW )=515.418 E(ELEC)=-16945.480 | | E(HARM)=0.000 E(CDIH)=12.035 E(NCS )=0.000 E(NOE )=35.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.248 E(kin)=29.457 temperature=2.011 | | Etotal =53.655 grad(E)=0.194 E(BOND)=33.002 E(ANGL)=27.502 | | E(DIHE)=11.546 E(IMPR)=9.499 E(VDW )=27.847 E(ELEC)=25.328 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=4.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4768.667 E(kin)=5509.723 temperature=376.152 | | Etotal =-10278.390 grad(E)=30.156 E(BOND)=1834.335 E(ANGL)=1553.027 | | E(DIHE)=2279.696 E(IMPR)=351.551 E(VDW )=471.322 E(ELEC)=-16814.618 | | E(HARM)=0.000 E(CDIH)=13.521 E(NCS )=0.000 E(NOE )=32.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.289 E(kin)=35.319 temperature=2.411 | | Etotal =117.453 grad(E)=0.265 E(BOND)=35.152 E(ANGL)=37.706 | | E(DIHE)=9.778 E(IMPR)=25.044 E(VDW )=50.223 E(ELEC)=114.155 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=4.963 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00744 -0.03552 -0.00520 ang. mom. [amu A/ps] : 37055.32514-147949.20761 19448.58547 kin. ener. [Kcal/mol] : 0.39460 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5183.650 E(kin)=5163.537 temperature=352.518 | | Etotal =-10347.187 grad(E)=29.607 E(BOND)=1730.310 E(ANGL)=1585.175 | | E(DIHE)=2279.799 E(IMPR)=495.956 E(VDW )=501.844 E(ELEC)=-16982.232 | | E(HARM)=0.000 E(CDIH)=13.774 E(NCS )=0.000 E(NOE )=28.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5610.051 E(kin)=5180.449 temperature=353.673 | | Etotal =-10790.500 grad(E)=28.850 E(BOND)=1739.292 E(ANGL)=1474.612 | | E(DIHE)=2292.611 E(IMPR)=325.143 E(VDW )=591.233 E(ELEC)=-17261.222 | | E(HARM)=0.000 E(CDIH)=12.875 E(NCS )=0.000 E(NOE )=34.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5443.690 E(kin)=5179.607 temperature=353.615 | | Etotal =-10623.297 grad(E)=29.361 E(BOND)=1774.487 E(ANGL)=1503.648 | | E(DIHE)=2288.351 E(IMPR)=364.198 E(VDW )=550.496 E(ELEC)=-17150.751 | | E(HARM)=0.000 E(CDIH)=11.611 E(NCS )=0.000 E(NOE )=34.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.265 E(kin)=44.866 temperature=3.063 | | Etotal =116.883 grad(E)=0.404 E(BOND)=34.086 E(ANGL)=43.016 | | E(DIHE)=5.144 E(IMPR)=28.395 E(VDW )=45.080 E(ELEC)=93.539 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=4.914 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5811.625 E(kin)=5129.252 temperature=350.177 | | Etotal =-10940.877 grad(E)=28.642 E(BOND)=1711.060 E(ANGL)=1440.071 | | E(DIHE)=2281.664 E(IMPR)=343.488 E(VDW )=468.714 E(ELEC)=-17227.599 | | E(HARM)=0.000 E(CDIH)=11.674 E(NCS )=0.000 E(NOE )=30.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5721.429 E(kin)=5149.461 temperature=351.557 | | Etotal =-10870.889 grad(E)=28.986 E(BOND)=1741.965 E(ANGL)=1439.201 | | E(DIHE)=2288.006 E(IMPR)=342.072 E(VDW )=511.841 E(ELEC)=-17236.637 | | E(HARM)=0.000 E(CDIH)=12.039 E(NCS )=0.000 E(NOE )=30.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.669 E(kin)=42.271 temperature=2.886 | | Etotal =71.043 grad(E)=0.406 E(BOND)=30.048 E(ANGL)=35.123 | | E(DIHE)=5.690 E(IMPR)=14.116 E(VDW )=42.896 E(ELEC)=34.449 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=2.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5582.559 E(kin)=5164.534 temperature=352.586 | | Etotal =-10747.093 grad(E)=29.174 E(BOND)=1758.226 E(ANGL)=1471.424 | | E(DIHE)=2288.178 E(IMPR)=353.135 E(VDW )=531.168 E(ELEC)=-17193.694 | | E(HARM)=0.000 E(CDIH)=11.825 E(NCS )=0.000 E(NOE )=32.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.432 E(kin)=46.120 temperature=3.149 | | Etotal =157.098 grad(E)=0.447 E(BOND)=36.011 E(ANGL)=50.797 | | E(DIHE)=5.427 E(IMPR)=25.003 E(VDW )=48.059 E(ELEC)=82.536 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=4.474 | | 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 601714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5833.927 E(kin)=5097.693 temperature=348.023 | | Etotal =-10931.620 grad(E)=28.931 E(BOND)=1752.259 E(ANGL)=1439.014 | | E(DIHE)=2285.197 E(IMPR)=333.898 E(VDW )=519.910 E(ELEC)=-17302.927 | | E(HARM)=0.000 E(CDIH)=11.301 E(NCS )=0.000 E(NOE )=29.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5802.585 E(kin)=5129.987 temperature=350.227 | | Etotal =-10932.572 grad(E)=28.874 E(BOND)=1738.949 E(ANGL)=1433.674 | | E(DIHE)=2284.045 E(IMPR)=322.237 E(VDW )=493.383 E(ELEC)=-17248.716 | | E(HARM)=0.000 E(CDIH)=11.188 E(NCS )=0.000 E(NOE )=32.669 | | 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)=12.436 E(kin)=22.522 temperature=1.538 | | Etotal =26.793 grad(E)=0.177 E(BOND)=25.337 E(ANGL)=21.572 | | E(DIHE)=11.166 E(IMPR)=7.355 E(VDW )=13.326 E(ELEC)=24.100 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=4.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5655.901 E(kin)=5153.018 temperature=351.800 | | Etotal =-10808.919 grad(E)=29.074 E(BOND)=1751.800 E(ANGL)=1458.841 | | E(DIHE)=2286.800 E(IMPR)=342.836 E(VDW )=518.573 E(ELEC)=-17212.035 | | E(HARM)=0.000 E(CDIH)=11.613 E(NCS )=0.000 E(NOE )=32.652 | | 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 150 steps ----------------------- | E(kin)+E(total)=175.019 E(kin)=43.039 temperature=2.938 | | Etotal =156.005 grad(E)=0.404 E(BOND)=34.075 E(ANGL)=46.819 | | E(DIHE)=8.062 E(IMPR)=25.436 E(VDW )=43.775 E(ELEC)=73.538 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=4.628 | | 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 603009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5810.698 E(kin)=5168.713 temperature=352.871 | | Etotal =-10979.411 grad(E)=28.914 E(BOND)=1780.864 E(ANGL)=1375.014 | | E(DIHE)=2314.318 E(IMPR)=312.309 E(VDW )=602.577 E(ELEC)=-17398.750 | | E(HARM)=0.000 E(CDIH)=7.701 E(NCS )=0.000 E(NOE )=26.556 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5819.725 E(kin)=5125.643 temperature=349.931 | | Etotal =-10945.368 grad(E)=28.822 E(BOND)=1738.911 E(ANGL)=1413.356 | | E(DIHE)=2302.466 E(IMPR)=318.394 E(VDW )=574.336 E(ELEC)=-17338.704 | | E(HARM)=0.000 E(CDIH)=12.716 E(NCS )=0.000 E(NOE )=33.157 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.303 E(kin)=28.028 temperature=1.913 | | Etotal =27.123 grad(E)=0.118 E(BOND)=22.337 E(ANGL)=27.280 | | E(DIHE)=9.235 E(IMPR)=15.446 E(VDW )=18.389 E(ELEC)=20.856 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=7.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5696.857 E(kin)=5146.174 temperature=351.333 | | Etotal =-10843.032 grad(E)=29.011 E(BOND)=1748.578 E(ANGL)=1447.470 | | E(DIHE)=2290.717 E(IMPR)=336.725 E(VDW )=532.514 E(ELEC)=-17243.702 | | E(HARM)=0.000 E(CDIH)=11.888 E(NCS )=0.000 E(NOE )=32.778 | | 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)=167.445 E(kin)=41.547 temperature=2.836 | | Etotal =148.081 grad(E)=0.371 E(BOND)=32.042 E(ANGL)=47.096 | | E(DIHE)=10.774 E(IMPR)=25.630 E(VDW )=45.878 E(ELEC)=84.694 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=5.356 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : -0.01162 -0.03768 -0.01528 ang. mom. [amu A/ps] : -42995.99077 157486.32570 9388.68444 kin. ener. [Kcal/mol] : 0.52509 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6035.216 E(kin)=4808.293 temperature=328.265 | | Etotal =-10843.510 grad(E)=28.955 E(BOND)=1750.138 E(ANGL)=1416.717 | | E(DIHE)=2314.318 E(IMPR)=437.233 E(VDW )=602.577 E(ELEC)=-17398.750 | | E(HARM)=0.000 E(CDIH)=7.701 E(NCS )=0.000 E(NOE )=26.556 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6446.365 E(kin)=4760.515 temperature=325.003 | | Etotal =-11206.880 grad(E)=28.190 E(BOND)=1719.967 E(ANGL)=1398.553 | | E(DIHE)=2293.348 E(IMPR)=271.012 E(VDW )=554.796 E(ELEC)=-17495.286 | | E(HARM)=0.000 E(CDIH)=10.875 E(NCS )=0.000 E(NOE )=39.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6299.798 E(kin)=4810.242 temperature=328.398 | | Etotal =-11110.040 grad(E)=28.353 E(BOND)=1721.345 E(ANGL)=1385.406 | | E(DIHE)=2304.896 E(IMPR)=321.401 E(VDW )=568.970 E(ELEC)=-17456.955 | | E(HARM)=0.000 E(CDIH)=11.139 E(NCS )=0.000 E(NOE )=33.757 | | 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)=131.318 E(kin)=37.112 temperature=2.534 | | Etotal =111.914 grad(E)=0.296 E(BOND)=24.830 E(ANGL)=32.141 | | E(DIHE)=7.382 E(IMPR)=32.317 E(VDW )=17.761 E(ELEC)=41.535 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=6.340 | | 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 606310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6559.472 E(kin)=4736.282 temperature=323.349 | | Etotal =-11295.754 grad(E)=28.154 E(BOND)=1744.272 E(ANGL)=1347.285 | | E(DIHE)=2303.007 E(IMPR)=303.594 E(VDW )=649.336 E(ELEC)=-17688.020 | | E(HARM)=0.000 E(CDIH)=13.303 E(NCS )=0.000 E(NOE )=31.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6494.528 E(kin)=4773.580 temperature=325.895 | | Etotal =-11268.108 grad(E)=28.089 E(BOND)=1702.861 E(ANGL)=1360.029 | | E(DIHE)=2301.173 E(IMPR)=307.158 E(VDW )=605.367 E(ELEC)=-17591.829 | | E(HARM)=0.000 E(CDIH)=12.307 E(NCS )=0.000 E(NOE )=34.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.119 E(kin)=29.283 temperature=1.999 | | Etotal =54.736 grad(E)=0.228 E(BOND)=29.739 E(ANGL)=23.284 | | E(DIHE)=4.646 E(IMPR)=11.505 E(VDW )=20.265 E(ELEC)=48.766 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=3.955 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6397.163 E(kin)=4791.911 temperature=327.147 | | Etotal =-11189.074 grad(E)=28.221 E(BOND)=1712.103 E(ANGL)=1372.718 | | E(DIHE)=2303.035 E(IMPR)=314.280 E(VDW )=587.169 E(ELEC)=-17524.392 | | E(HARM)=0.000 E(CDIH)=11.723 E(NCS )=0.000 E(NOE )=34.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.275 E(kin)=38.124 temperature=2.603 | | Etotal =118.350 grad(E)=0.296 E(BOND)=28.912 E(ANGL)=30.799 | | E(DIHE)=6.442 E(IMPR)=25.281 E(VDW )=26.349 E(ELEC)=81.236 | | E(HARM)=0.000 E(CDIH)=2.396 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 | ------------------------------------------------------------------------------- NBONDS: found 607364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6634.804 E(kin)=4764.944 temperature=325.306 | | Etotal =-11399.747 grad(E)=27.733 E(BOND)=1688.642 E(ANGL)=1315.895 | | E(DIHE)=2297.829 E(IMPR)=309.275 E(VDW )=654.931 E(ELEC)=-17716.446 | | E(HARM)=0.000 E(CDIH)=16.722 E(NCS )=0.000 E(NOE )=33.404 | | 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)=-6603.843 E(kin)=4769.793 temperature=325.637 | | Etotal =-11373.636 grad(E)=27.944 E(BOND)=1690.486 E(ANGL)=1348.872 | | E(DIHE)=2297.097 E(IMPR)=294.423 E(VDW )=647.040 E(ELEC)=-17697.375 | | E(HARM)=0.000 E(CDIH)=11.962 E(NCS )=0.000 E(NOE )=33.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.134 E(kin)=26.307 temperature=1.796 | | Etotal =40.644 grad(E)=0.234 E(BOND)=24.197 E(ANGL)=25.217 | | E(DIHE)=6.295 E(IMPR)=10.673 E(VDW )=23.803 E(ELEC)=30.974 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=5.191 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6466.056 E(kin)=4784.539 temperature=326.644 | | Etotal =-11250.595 grad(E)=28.129 E(BOND)=1704.897 E(ANGL)=1364.769 | | E(DIHE)=2301.056 E(IMPR)=307.661 E(VDW )=607.126 E(ELEC)=-17582.053 | | E(HARM)=0.000 E(CDIH)=11.803 E(NCS )=0.000 E(NOE )=34.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.425 E(kin)=36.171 temperature=2.469 | | Etotal =132.129 grad(E)=0.306 E(BOND)=29.262 E(ANGL)=31.156 | | E(DIHE)=6.979 E(IMPR)=23.487 E(VDW )=38.056 E(ELEC)=106.625 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=5.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6723.273 E(kin)=4803.627 temperature=327.947 | | Etotal =-11526.900 grad(E)=27.664 E(BOND)=1687.643 E(ANGL)=1336.472 | | E(DIHE)=2298.244 E(IMPR)=285.565 E(VDW )=660.764 E(ELEC)=-17838.088 | | E(HARM)=0.000 E(CDIH)=15.260 E(NCS )=0.000 E(NOE )=27.239 | | 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)=-6655.361 E(kin)=4772.202 temperature=325.801 | | Etotal =-11427.562 grad(E)=27.885 E(BOND)=1693.147 E(ANGL)=1343.336 | | E(DIHE)=2289.632 E(IMPR)=294.907 E(VDW )=669.651 E(ELEC)=-17762.299 | | E(HARM)=0.000 E(CDIH)=13.512 E(NCS )=0.000 E(NOE )=30.551 | | 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)=33.488 E(kin)=27.957 temperature=1.909 | | Etotal =48.468 grad(E)=0.188 E(BOND)=21.410 E(ANGL)=24.038 | | E(DIHE)=7.908 E(IMPR)=10.786 E(VDW )=8.132 E(ELEC)=45.698 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=2.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6513.382 E(kin)=4781.454 temperature=326.433 | | Etotal =-11294.837 grad(E)=28.068 E(BOND)=1701.960 E(ANGL)=1359.411 | | E(DIHE)=2298.200 E(IMPR)=304.472 E(VDW )=622.757 E(ELEC)=-17627.114 | | E(HARM)=0.000 E(CDIH)=12.230 E(NCS )=0.000 E(NOE )=33.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.824 E(kin)=34.716 temperature=2.370 | | Etotal =139.832 grad(E)=0.300 E(BOND)=27.976 E(ANGL)=30.962 | | E(DIHE)=8.754 E(IMPR)=21.756 E(VDW )=42.846 E(ELEC)=123.046 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=4.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.01146 0.01074 -0.00556 ang. mom. [amu A/ps] : 136215.05160 69197.27890 110891.86691 kin. ener. [Kcal/mol] : 0.08152 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7070.187 E(kin)=4328.665 temperature=295.521 | | Etotal =-11398.852 grad(E)=27.800 E(BOND)=1660.954 E(ANGL)=1379.499 | | E(DIHE)=2298.244 E(IMPR)=397.275 E(VDW )=660.764 E(ELEC)=-17838.088 | | E(HARM)=0.000 E(CDIH)=15.260 E(NCS )=0.000 E(NOE )=27.239 | | 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 611511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7408.035 E(kin)=4356.827 temperature=297.443 | | Etotal =-11764.863 grad(E)=27.309 E(BOND)=1637.460 E(ANGL)=1289.783 | | E(DIHE)=2301.092 E(IMPR)=305.450 E(VDW )=708.838 E(ELEC)=-18061.954 | | E(HARM)=0.000 E(CDIH)=19.029 E(NCS )=0.000 E(NOE )=35.439 | | 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)=-7249.821 E(kin)=4435.969 temperature=302.846 | | Etotal =-11685.790 grad(E)=27.425 E(BOND)=1620.951 E(ANGL)=1309.309 | | E(DIHE)=2300.979 E(IMPR)=304.593 E(VDW )=684.599 E(ELEC)=-17952.206 | | E(HARM)=0.000 E(CDIH)=12.123 E(NCS )=0.000 E(NOE )=33.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.465 E(kin)=38.341 temperature=2.618 | | Etotal =110.979 grad(E)=0.268 E(BOND)=31.837 E(ANGL)=27.337 | | E(DIHE)=9.097 E(IMPR)=23.233 E(VDW )=17.297 E(ELEC)=66.574 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=2.310 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7526.453 E(kin)=4435.755 temperature=302.832 | | Etotal =-11962.207 grad(E)=26.714 E(BOND)=1573.429 E(ANGL)=1275.039 | | E(DIHE)=2289.600 E(IMPR)=272.163 E(VDW )=701.064 E(ELEC)=-18113.015 | | E(HARM)=0.000 E(CDIH)=8.899 E(NCS )=0.000 E(NOE )=30.613 | | 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)=-7455.128 E(kin)=4410.585 temperature=301.113 | | Etotal =-11865.713 grad(E)=27.070 E(BOND)=1599.772 E(ANGL)=1277.407 | | E(DIHE)=2289.114 E(IMPR)=284.218 E(VDW )=724.358 E(ELEC)=-18087.264 | | E(HARM)=0.000 E(CDIH)=12.437 E(NCS )=0.000 E(NOE )=34.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.017 E(kin)=26.547 temperature=1.812 | | Etotal =42.905 grad(E)=0.173 E(BOND)=29.402 E(ANGL)=16.702 | | E(DIHE)=4.484 E(IMPR)=12.995 E(VDW )=28.541 E(ELEC)=23.388 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=6.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7352.474 E(kin)=4423.277 temperature=301.980 | | Etotal =-11775.751 grad(E)=27.248 E(BOND)=1610.362 E(ANGL)=1293.358 | | E(DIHE)=2295.046 E(IMPR)=294.405 E(VDW )=704.478 E(ELEC)=-18019.735 | | E(HARM)=0.000 E(CDIH)=12.280 E(NCS )=0.000 E(NOE )=34.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.984 E(kin)=35.333 temperature=2.412 | | Etotal =123.173 grad(E)=0.287 E(BOND)=32.422 E(ANGL)=27.705 | | E(DIHE)=9.307 E(IMPR)=21.403 E(VDW )=30.856 E(ELEC)=83.963 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=5.142 | | 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 611732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7660.367 E(kin)=4399.557 temperature=300.361 | | Etotal =-12059.923 grad(E)=26.534 E(BOND)=1536.662 E(ANGL)=1266.026 | | E(DIHE)=2285.195 E(IMPR)=288.623 E(VDW )=802.701 E(ELEC)=-18277.956 | | E(HARM)=0.000 E(CDIH)=8.228 E(NCS )=0.000 E(NOE )=30.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7637.241 E(kin)=4409.837 temperature=301.062 | | Etotal =-12047.078 grad(E)=26.770 E(BOND)=1583.594 E(ANGL)=1278.352 | | E(DIHE)=2287.753 E(IMPR)=281.784 E(VDW )=773.095 E(ELEC)=-18295.314 | | E(HARM)=0.000 E(CDIH)=9.090 E(NCS )=0.000 E(NOE )=34.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.070 E(kin)=30.375 temperature=2.074 | | Etotal =48.532 grad(E)=0.159 E(BOND)=23.867 E(ANGL)=15.240 | | E(DIHE)=5.713 E(IMPR)=9.350 E(VDW )=25.026 E(ELEC)=64.129 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=5.431 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7447.397 E(kin)=4418.797 temperature=301.674 | | Etotal =-11866.194 grad(E)=27.088 E(BOND)=1601.439 E(ANGL)=1288.356 | | E(DIHE)=2292.615 E(IMPR)=290.198 E(VDW )=727.351 E(ELEC)=-18111.595 | | E(HARM)=0.000 E(CDIH)=11.217 E(NCS )=0.000 E(NOE )=34.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.560 E(kin)=34.351 temperature=2.345 | | Etotal =165.104 grad(E)=0.338 E(BOND)=32.402 E(ANGL)=25.282 | | E(DIHE)=8.969 E(IMPR)=19.234 E(VDW )=43.472 E(ELEC)=151.483 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=5.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7643.817 E(kin)=4431.555 temperature=302.545 | | Etotal =-12075.372 grad(E)=26.630 E(BOND)=1542.830 E(ANGL)=1257.638 | | E(DIHE)=2297.276 E(IMPR)=282.813 E(VDW )=787.811 E(ELEC)=-18293.391 | | E(HARM)=0.000 E(CDIH)=16.841 E(NCS )=0.000 E(NOE )=32.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7629.775 E(kin)=4393.593 temperature=299.953 | | Etotal =-12023.368 grad(E)=26.743 E(BOND)=1577.661 E(ANGL)=1266.185 | | E(DIHE)=2296.425 E(IMPR)=283.094 E(VDW )=799.723 E(ELEC)=-18294.097 | | E(HARM)=0.000 E(CDIH)=11.894 E(NCS )=0.000 E(NOE )=35.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.267 E(kin)=31.159 temperature=2.127 | | Etotal =32.680 grad(E)=0.113 E(BOND)=19.845 E(ANGL)=20.805 | | E(DIHE)=5.347 E(IMPR)=9.811 E(VDW )=19.053 E(ELEC)=23.579 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=2.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7492.991 E(kin)=4412.496 temperature=301.244 | | Etotal =-11905.487 grad(E)=27.002 E(BOND)=1595.494 E(ANGL)=1282.813 | | E(DIHE)=2293.568 E(IMPR)=288.422 E(VDW )=745.444 E(ELEC)=-18157.220 | | E(HARM)=0.000 E(CDIH)=11.386 E(NCS )=0.000 E(NOE )=34.606 | | 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 200 steps ----------------------- | E(kin)+E(total)=171.596 E(kin)=35.310 temperature=2.411 | | Etotal =159.196 grad(E)=0.333 E(BOND)=31.494 E(ANGL)=26.072 | | E(DIHE)=8.379 E(IMPR)=17.635 E(VDW )=49.902 E(ELEC)=153.605 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=4.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.04109 0.04942 -0.00527 ang. mom. [amu A/ps] : -42014.13511 66901.48118 47294.27073 kin. ener. [Kcal/mol] : 1.22103 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7980.045 E(kin)=3992.424 temperature=272.565 | | Etotal =-11972.468 grad(E)=26.915 E(BOND)=1518.446 E(ANGL)=1297.787 | | E(DIHE)=2297.276 E(IMPR)=369.951 E(VDW )=787.811 E(ELEC)=-18293.391 | | E(HARM)=0.000 E(CDIH)=16.841 E(NCS )=0.000 E(NOE )=32.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8286.895 E(kin)=4109.009 temperature=280.525 | | Etotal =-12395.904 grad(E)=25.769 E(BOND)=1487.841 E(ANGL)=1207.192 | | E(DIHE)=2290.616 E(IMPR)=269.384 E(VDW )=813.272 E(ELEC)=-18506.452 | | E(HARM)=0.000 E(CDIH)=7.663 E(NCS )=0.000 E(NOE )=34.580 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8136.319 E(kin)=4068.024 temperature=277.727 | | Etotal =-12204.343 grad(E)=26.296 E(BOND)=1527.247 E(ANGL)=1220.293 | | E(DIHE)=2289.612 E(IMPR)=298.755 E(VDW )=740.920 E(ELEC)=-18328.850 | | E(HARM)=0.000 E(CDIH)=13.810 E(NCS )=0.000 E(NOE )=33.869 | | 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)=91.941 E(kin)=34.750 temperature=2.372 | | Etotal =96.908 grad(E)=0.216 E(BOND)=28.389 E(ANGL)=20.819 | | E(DIHE)=6.639 E(IMPR)=21.683 E(VDW )=35.375 E(ELEC)=70.395 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=3.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8466.876 E(kin)=3994.927 temperature=272.736 | | Etotal =-12461.803 grad(E)=25.672 E(BOND)=1494.856 E(ANGL)=1201.628 | | E(DIHE)=2289.594 E(IMPR)=278.786 E(VDW )=844.724 E(ELEC)=-18621.029 | | E(HARM)=0.000 E(CDIH)=16.492 E(NCS )=0.000 E(NOE )=33.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8407.092 E(kin)=4047.050 temperature=276.295 | | Etotal =-12454.142 grad(E)=25.868 E(BOND)=1516.701 E(ANGL)=1191.462 | | E(DIHE)=2291.506 E(IMPR)=284.822 E(VDW )=822.781 E(ELEC)=-18602.403 | | E(HARM)=0.000 E(CDIH)=9.324 E(NCS )=0.000 E(NOE )=31.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.058 E(kin)=33.103 temperature=2.260 | | Etotal =56.052 grad(E)=0.174 E(BOND)=34.203 E(ANGL)=20.682 | | E(DIHE)=8.983 E(IMPR)=10.023 E(VDW )=12.524 E(ELEC)=28.038 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=5.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8271.705 E(kin)=4057.537 temperature=277.011 | | Etotal =-12329.243 grad(E)=26.082 E(BOND)=1521.974 E(ANGL)=1205.877 | | E(DIHE)=2290.559 E(IMPR)=291.788 E(VDW )=781.850 E(ELEC)=-18465.626 | | E(HARM)=0.000 E(CDIH)=11.567 E(NCS )=0.000 E(NOE )=32.768 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.697 E(kin)=35.520 temperature=2.425 | | Etotal =147.873 grad(E)=0.290 E(BOND)=31.870 E(ANGL)=25.267 | | E(DIHE)=7.955 E(IMPR)=18.271 E(VDW )=48.779 E(ELEC)=146.896 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=4.650 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8446.699 E(kin)=4041.102 temperature=275.889 | | Etotal =-12487.801 grad(E)=25.777 E(BOND)=1520.425 E(ANGL)=1201.413 | | E(DIHE)=2289.261 E(IMPR)=252.031 E(VDW )=893.796 E(ELEC)=-18690.071 | | E(HARM)=0.000 E(CDIH)=10.535 E(NCS )=0.000 E(NOE )=34.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8425.693 E(kin)=4027.405 temperature=274.954 | | Etotal =-12453.098 grad(E)=25.784 E(BOND)=1508.367 E(ANGL)=1180.830 | | E(DIHE)=2292.105 E(IMPR)=273.422 E(VDW )=888.818 E(ELEC)=-18641.045 | | E(HARM)=0.000 E(CDIH)=12.272 E(NCS )=0.000 E(NOE )=32.134 | | 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)=21.943 E(kin)=34.781 temperature=2.374 | | Etotal =37.272 grad(E)=0.163 E(BOND)=18.132 E(ANGL)=16.717 | | E(DIHE)=4.066 E(IMPR)=11.304 E(VDW )=19.330 E(ELEC)=31.983 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=5.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8323.035 E(kin)=4047.493 temperature=276.325 | | Etotal =-12370.528 grad(E)=25.983 E(BOND)=1517.438 E(ANGL)=1197.528 | | E(DIHE)=2291.074 E(IMPR)=285.666 E(VDW )=817.506 E(ELEC)=-18524.099 | | E(HARM)=0.000 E(CDIH)=11.802 E(NCS )=0.000 E(NOE )=32.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.938 E(kin)=38.028 temperature=2.596 | | Etotal =135.829 grad(E)=0.291 E(BOND)=28.773 E(ANGL)=25.655 | | E(DIHE)=6.945 E(IMPR)=18.442 E(VDW )=65.219 E(ELEC)=146.850 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=5.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8518.471 E(kin)=3999.621 temperature=273.057 | | Etotal =-12518.093 grad(E)=25.603 E(BOND)=1474.900 E(ANGL)=1183.504 | | E(DIHE)=2281.718 E(IMPR)=271.587 E(VDW )=842.954 E(ELEC)=-18617.436 | | E(HARM)=0.000 E(CDIH)=10.474 E(NCS )=0.000 E(NOE )=34.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8502.482 E(kin)=4035.112 temperature=275.480 | | Etotal =-12537.594 grad(E)=25.656 E(BOND)=1508.836 E(ANGL)=1174.109 | | E(DIHE)=2279.280 E(IMPR)=270.091 E(VDW )=861.516 E(ELEC)=-18675.074 | | E(HARM)=0.000 E(CDIH)=9.677 E(NCS )=0.000 E(NOE )=33.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.584 E(kin)=23.915 temperature=1.633 | | Etotal =24.973 grad(E)=0.197 E(BOND)=26.567 E(ANGL)=18.107 | | E(DIHE)=5.629 E(IMPR)=8.951 E(VDW )=18.028 E(ELEC)=21.763 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=2.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8367.896 E(kin)=4044.398 temperature=276.114 | | Etotal =-12412.294 grad(E)=25.901 E(BOND)=1515.288 E(ANGL)=1191.673 | | E(DIHE)=2288.126 E(IMPR)=281.772 E(VDW )=828.509 E(ELEC)=-18561.843 | | E(HARM)=0.000 E(CDIH)=11.271 E(NCS )=0.000 E(NOE )=32.910 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.455 E(kin)=35.444 temperature=2.420 | | Etotal =138.659 grad(E)=0.305 E(BOND)=28.482 E(ANGL)=26.047 | | E(DIHE)=8.377 E(IMPR)=17.905 E(VDW )=60.287 E(ELEC)=143.408 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=4.633 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00636 0.00610 -0.01334 ang. mom. [amu A/ps] : 14902.63868 99841.35653 235938.32371 kin. ener. [Kcal/mol] : 0.07510 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8785.370 E(kin)=3632.134 temperature=247.968 | | Etotal =-12417.505 grad(E)=26.102 E(BOND)=1452.908 E(ANGL)=1222.493 | | E(DIHE)=2281.718 E(IMPR)=355.179 E(VDW )=842.954 E(ELEC)=-18617.436 | | E(HARM)=0.000 E(CDIH)=10.474 E(NCS )=0.000 E(NOE )=34.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9192.107 E(kin)=3741.823 temperature=255.457 | | Etotal =-12933.930 grad(E)=24.666 E(BOND)=1428.381 E(ANGL)=1077.556 | | E(DIHE)=2290.798 E(IMPR)=244.844 E(VDW )=890.893 E(ELEC)=-18913.339 | | E(HARM)=0.000 E(CDIH)=13.560 E(NCS )=0.000 E(NOE )=33.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9022.888 E(kin)=3713.482 temperature=253.522 | | Etotal =-12736.370 grad(E)=25.135 E(BOND)=1447.049 E(ANGL)=1118.880 | | E(DIHE)=2281.388 E(IMPR)=266.890 E(VDW )=842.880 E(ELEC)=-18734.814 | | E(HARM)=0.000 E(CDIH)=9.288 E(NCS )=0.000 E(NOE )=32.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.590 E(kin)=31.414 temperature=2.145 | | Etotal =101.371 grad(E)=0.260 E(BOND)=26.562 E(ANGL)=28.502 | | E(DIHE)=4.782 E(IMPR)=16.288 E(VDW )=38.005 E(ELEC)=92.502 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=1.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9249.994 E(kin)=3677.996 temperature=251.099 | | Etotal =-12927.990 grad(E)=24.512 E(BOND)=1424.970 E(ANGL)=1060.855 | | E(DIHE)=2306.702 E(IMPR)=257.891 E(VDW )=909.993 E(ELEC)=-18928.928 | | E(HARM)=0.000 E(CDIH)=11.349 E(NCS )=0.000 E(NOE )=29.176 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9251.110 E(kin)=3666.912 temperature=250.342 | | Etotal =-12918.022 grad(E)=24.774 E(BOND)=1424.848 E(ANGL)=1080.220 | | E(DIHE)=2301.936 E(IMPR)=265.390 E(VDW )=903.448 E(ELEC)=-18936.808 | | E(HARM)=0.000 E(CDIH)=11.621 E(NCS )=0.000 E(NOE )=31.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.229 E(kin)=30.301 temperature=2.069 | | Etotal =25.845 grad(E)=0.233 E(BOND)=22.781 E(ANGL)=19.517 | | E(DIHE)=7.478 E(IMPR)=7.751 E(VDW )=7.150 E(ELEC)=19.928 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=4.624 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9136.999 E(kin)=3690.197 temperature=251.932 | | Etotal =-12827.196 grad(E)=24.954 E(BOND)=1435.948 E(ANGL)=1099.550 | | E(DIHE)=2291.662 E(IMPR)=266.140 E(VDW )=873.164 E(ELEC)=-18835.811 | | E(HARM)=0.000 E(CDIH)=10.454 E(NCS )=0.000 E(NOE )=31.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.770 E(kin)=38.661 temperature=2.639 | | Etotal =117.138 grad(E)=0.306 E(BOND)=27.119 E(ANGL)=31.150 | | E(DIHE)=12.040 E(IMPR)=12.777 E(VDW )=40.803 E(ELEC)=121.149 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=3.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9318.714 E(kin)=3681.899 temperature=251.366 | | Etotal =-13000.612 grad(E)=24.654 E(BOND)=1424.081 E(ANGL)=1064.478 | | E(DIHE)=2277.711 E(IMPR)=232.823 E(VDW )=973.130 E(ELEC)=-19031.820 | | E(HARM)=0.000 E(CDIH)=12.052 E(NCS )=0.000 E(NOE )=46.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9292.343 E(kin)=3671.165 temperature=250.633 | | Etotal =-12963.507 grad(E)=24.703 E(BOND)=1417.657 E(ANGL)=1088.959 | | E(DIHE)=2287.242 E(IMPR)=261.275 E(VDW )=933.456 E(ELEC)=-18994.158 | | E(HARM)=0.000 E(CDIH)=9.386 E(NCS )=0.000 E(NOE )=32.675 | | 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)=19.883 E(kin)=25.480 temperature=1.740 | | Etotal =28.479 grad(E)=0.209 E(BOND)=21.039 E(ANGL)=23.541 | | E(DIHE)=8.567 E(IMPR)=10.405 E(VDW )=32.617 E(ELEC)=39.299 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=6.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9188.780 E(kin)=3683.853 temperature=251.499 | | Etotal =-12872.633 grad(E)=24.871 E(BOND)=1429.851 E(ANGL)=1096.020 | | E(DIHE)=2290.189 E(IMPR)=264.518 E(VDW )=893.261 E(ELEC)=-18888.593 | | E(HARM)=0.000 E(CDIH)=10.098 E(NCS )=0.000 E(NOE )=32.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.081 E(kin)=35.964 temperature=2.455 | | Etotal =116.392 grad(E)=0.302 E(BOND)=26.687 E(ANGL)=29.266 | | E(DIHE)=11.200 E(IMPR)=12.255 E(VDW )=47.669 E(ELEC)=125.982 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=4.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9405.030 E(kin)=3659.147 temperature=249.812 | | Etotal =-13064.177 grad(E)=24.477 E(BOND)=1389.305 E(ANGL)=1059.494 | | E(DIHE)=2289.105 E(IMPR)=257.301 E(VDW )=883.216 E(ELEC)=-18990.311 | | E(HARM)=0.000 E(CDIH)=11.831 E(NCS )=0.000 E(NOE )=35.882 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9385.465 E(kin)=3671.707 temperature=250.670 | | Etotal =-13057.173 grad(E)=24.539 E(BOND)=1407.319 E(ANGL)=1065.410 | | E(DIHE)=2276.779 E(IMPR)=257.873 E(VDW )=904.711 E(ELEC)=-19020.596 | | E(HARM)=0.000 E(CDIH)=11.866 E(NCS )=0.000 E(NOE )=39.467 | | 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)=35.400 E(kin)=20.104 temperature=1.373 | | Etotal =33.295 grad(E)=0.139 E(BOND)=19.986 E(ANGL)=15.622 | | E(DIHE)=4.033 E(IMPR)=8.250 E(VDW )=31.083 E(ELEC)=19.194 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=5.543 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9237.951 E(kin)=3680.817 temperature=251.292 | | Etotal =-12918.768 grad(E)=24.788 E(BOND)=1424.218 E(ANGL)=1088.367 | | E(DIHE)=2286.836 E(IMPR)=262.857 E(VDW )=896.124 E(ELEC)=-18921.594 | | E(HARM)=0.000 E(CDIH)=10.540 E(NCS )=0.000 E(NOE )=33.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.476 E(kin)=33.147 temperature=2.263 | | Etotal =129.702 grad(E)=0.306 E(BOND)=27.004 E(ANGL)=29.649 | | E(DIHE)=11.483 E(IMPR)=11.744 E(VDW )=44.389 E(ELEC)=123.543 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=5.866 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : -0.00040 -0.00040 -0.01262 ang. mom. [amu A/ps] : -71677.64094-177563.51436 17021.85056 kin. ener. [Kcal/mol] : 0.04684 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9680.507 E(kin)=3288.412 temperature=224.502 | | Etotal =-12968.919 grad(E)=25.166 E(BOND)=1367.719 E(ANGL)=1096.706 | | E(DIHE)=2289.105 E(IMPR)=336.931 E(VDW )=883.216 E(ELEC)=-18990.311 | | E(HARM)=0.000 E(CDIH)=11.831 E(NCS )=0.000 E(NOE )=35.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10053.055 E(kin)=3344.165 temperature=228.308 | | Etotal =-13397.219 grad(E)=24.068 E(BOND)=1303.466 E(ANGL)=978.587 | | E(DIHE)=2299.560 E(IMPR)=230.061 E(VDW )=912.988 E(ELEC)=-19168.649 | | E(HARM)=0.000 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=39.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9912.767 E(kin)=3342.224 temperature=228.176 | | Etotal =-13254.991 grad(E)=24.397 E(BOND)=1345.109 E(ANGL)=1008.782 | | E(DIHE)=2297.651 E(IMPR)=258.567 E(VDW )=845.366 E(ELEC)=-19056.043 | | E(HARM)=0.000 E(CDIH)=10.821 E(NCS )=0.000 E(NOE )=34.756 | | 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)=112.425 E(kin)=34.050 temperature=2.325 | | Etotal =96.088 grad(E)=0.310 E(BOND)=25.402 E(ANGL)=37.271 | | E(DIHE)=5.710 E(IMPR)=14.404 E(VDW )=33.850 E(ELEC)=69.823 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=3.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10165.891 E(kin)=3283.004 temperature=224.133 | | Etotal =-13448.895 grad(E)=23.972 E(BOND)=1330.364 E(ANGL)=974.030 | | E(DIHE)=2301.906 E(IMPR)=241.133 E(VDW )=990.314 E(ELEC)=-19328.696 | | E(HARM)=0.000 E(CDIH)=10.432 E(NCS )=0.000 E(NOE )=31.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10137.754 E(kin)=3307.974 temperature=225.838 | | Etotal =-13445.728 grad(E)=23.997 E(BOND)=1330.545 E(ANGL)=987.353 | | E(DIHE)=2292.372 E(IMPR)=247.464 E(VDW )=939.052 E(ELEC)=-19285.274 | | E(HARM)=0.000 E(CDIH)=9.533 E(NCS )=0.000 E(NOE )=33.227 | | 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)=33.842 E(kin)=20.949 temperature=1.430 | | Etotal =29.081 grad(E)=0.154 E(BOND)=26.447 E(ANGL)=19.565 | | E(DIHE)=3.362 E(IMPR)=9.284 E(VDW )=19.526 E(ELEC)=36.571 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=2.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10025.261 E(kin)=3325.099 temperature=227.007 | | Etotal =-13350.360 grad(E)=24.197 E(BOND)=1337.827 E(ANGL)=998.068 | | E(DIHE)=2295.011 E(IMPR)=253.015 E(VDW )=892.209 E(ELEC)=-19170.659 | | E(HARM)=0.000 E(CDIH)=10.177 E(NCS )=0.000 E(NOE )=33.992 | | 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 100 steps ----------------------- | E(kin)+E(total)=139.811 E(kin)=33.052 temperature=2.256 | | Etotal =118.888 grad(E)=0.316 E(BOND)=26.933 E(ANGL)=31.635 | | E(DIHE)=5.377 E(IMPR)=13.329 E(VDW )=54.386 E(ELEC)=127.448 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=3.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10304.525 E(kin)=3317.198 temperature=226.467 | | Etotal =-13621.722 grad(E)=23.737 E(BOND)=1279.278 E(ANGL)=967.622 | | E(DIHE)=2289.344 E(IMPR)=243.015 E(VDW )=1038.041 E(ELEC)=-19485.985 | | E(HARM)=0.000 E(CDIH)=9.858 E(NCS )=0.000 E(NOE )=37.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10227.035 E(kin)=3313.868 temperature=226.240 | | Etotal =-13540.902 grad(E)=23.815 E(BOND)=1330.178 E(ANGL)=971.751 | | E(DIHE)=2295.169 E(IMPR)=248.965 E(VDW )=1043.035 E(ELEC)=-19469.148 | | E(HARM)=0.000 E(CDIH)=10.083 E(NCS )=0.000 E(NOE )=29.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.306 E(kin)=21.221 temperature=1.449 | | Etotal =49.944 grad(E)=0.165 E(BOND)=26.041 E(ANGL)=25.587 | | E(DIHE)=8.937 E(IMPR)=10.127 E(VDW )=16.940 E(ELEC)=42.968 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=2.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10092.519 E(kin)=3321.355 temperature=226.751 | | Etotal =-13413.874 grad(E)=24.070 E(BOND)=1335.277 E(ANGL)=989.295 | | E(DIHE)=2295.064 E(IMPR)=251.665 E(VDW )=942.484 E(ELEC)=-19270.155 | | E(HARM)=0.000 E(CDIH)=10.146 E(NCS )=0.000 E(NOE )=32.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.678 E(kin)=30.107 temperature=2.055 | | Etotal =135.361 grad(E)=0.329 E(BOND)=26.882 E(ANGL)=32.238 | | E(DIHE)=6.776 E(IMPR)=12.501 E(VDW )=84.396 E(ELEC)=176.758 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=3.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10243.932 E(kin)=3303.835 temperature=225.555 | | Etotal =-13547.767 grad(E)=23.928 E(BOND)=1335.688 E(ANGL)=958.813 | | E(DIHE)=2291.186 E(IMPR)=241.702 E(VDW )=1020.932 E(ELEC)=-19434.712 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=33.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10270.774 E(kin)=3288.200 temperature=224.488 | | Etotal =-13558.975 grad(E)=23.725 E(BOND)=1321.291 E(ANGL)=970.452 | | E(DIHE)=2286.176 E(IMPR)=238.665 E(VDW )=1024.056 E(ELEC)=-19442.309 | | E(HARM)=0.000 E(CDIH)=8.835 E(NCS )=0.000 E(NOE )=33.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.586 E(kin)=26.683 temperature=1.822 | | Etotal =43.424 grad(E)=0.152 E(BOND)=24.297 E(ANGL)=22.183 | | E(DIHE)=4.682 E(IMPR)=7.562 E(VDW )=11.388 E(ELEC)=32.107 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=3.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10137.083 E(kin)=3313.067 temperature=226.185 | | Etotal =-13450.149 grad(E)=23.983 E(BOND)=1331.781 E(ANGL)=984.585 | | E(DIHE)=2292.842 E(IMPR)=248.415 E(VDW )=962.877 E(ELEC)=-19313.194 | | E(HARM)=0.000 E(CDIH)=9.818 E(NCS )=0.000 E(NOE )=32.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.833 E(kin)=32.618 temperature=2.227 | | Etotal =134.763 grad(E)=0.330 E(BOND)=26.949 E(ANGL)=31.130 | | E(DIHE)=7.398 E(IMPR)=12.774 E(VDW )=81.376 E(ELEC)=171.018 | | E(HARM)=0.000 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=3.792 | | 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] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : -0.00951 0.01286 0.02649 ang. mom. [amu A/ps] : 79347.62786 53976.67023 10077.35806 kin. ener. [Kcal/mol] : 0.28116 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10614.329 E(kin)=2904.943 temperature=198.322 | | Etotal =-13519.272 grad(E)=24.061 E(BOND)=1314.174 E(ANGL)=992.551 | | E(DIHE)=2291.186 E(IMPR)=257.973 E(VDW )=1020.932 E(ELEC)=-19434.712 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=33.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10989.607 E(kin)=2989.728 temperature=204.111 | | Etotal =-13979.335 grad(E)=22.803 E(BOND)=1232.467 E(ANGL)=875.403 | | E(DIHE)=2290.983 E(IMPR)=221.408 E(VDW )=1091.966 E(ELEC)=-19734.477 | | E(HARM)=0.000 E(CDIH)=7.291 E(NCS )=0.000 E(NOE )=35.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10808.867 E(kin)=2976.840 temperature=203.231 | | Etotal =-13785.707 grad(E)=23.376 E(BOND)=1275.545 E(ANGL)=920.807 | | E(DIHE)=2285.901 E(IMPR)=228.773 E(VDW )=1042.269 E(ELEC)=-19582.413 | | E(HARM)=0.000 E(CDIH)=10.371 E(NCS )=0.000 E(NOE )=33.042 | | 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)=111.470 E(kin)=23.433 temperature=1.600 | | Etotal =110.143 grad(E)=0.336 E(BOND)=29.306 E(ANGL)=34.730 | | E(DIHE)=5.708 E(IMPR)=7.292 E(VDW )=27.602 E(ELEC)=94.909 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=4.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11103.429 E(kin)=2956.998 temperature=201.876 | | Etotal =-14060.427 grad(E)=22.394 E(BOND)=1209.358 E(ANGL)=872.700 | | E(DIHE)=2293.531 E(IMPR)=216.656 E(VDW )=1049.383 E(ELEC)=-19757.514 | | E(HARM)=0.000 E(CDIH)=9.339 E(NCS )=0.000 E(NOE )=46.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11040.240 E(kin)=2942.173 temperature=200.864 | | Etotal =-13982.414 grad(E)=22.916 E(BOND)=1257.939 E(ANGL)=891.619 | | E(DIHE)=2289.554 E(IMPR)=224.926 E(VDW )=1090.338 E(ELEC)=-19778.337 | | E(HARM)=0.000 E(CDIH)=9.202 E(NCS )=0.000 E(NOE )=32.346 | | 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)=21.823 E(kin)=22.388 temperature=1.528 | | Etotal =34.108 grad(E)=0.237 E(BOND)=26.678 E(ANGL)=20.291 | | E(DIHE)=3.628 E(IMPR)=7.042 E(VDW )=18.781 E(ELEC)=23.245 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=5.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10924.553 E(kin)=2959.507 temperature=202.047 | | Etotal =-13884.060 grad(E)=23.146 E(BOND)=1266.742 E(ANGL)=906.213 | | E(DIHE)=2287.728 E(IMPR)=226.849 E(VDW )=1066.303 E(ELEC)=-19680.375 | | E(HARM)=0.000 E(CDIH)=9.786 E(NCS )=0.000 E(NOE )=32.694 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.834 E(kin)=28.734 temperature=1.962 | | Etotal =127.753 grad(E)=0.371 E(BOND)=29.373 E(ANGL)=31.968 | | E(DIHE)=5.120 E(IMPR)=7.422 E(VDW )=33.689 E(ELEC)=119.877 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11121.897 E(kin)=2934.203 temperature=200.320 | | Etotal =-14056.100 grad(E)=22.754 E(BOND)=1215.716 E(ANGL)=868.718 | | E(DIHE)=2309.077 E(IMPR)=217.176 E(VDW )=1051.840 E(ELEC)=-19762.839 | | E(HARM)=0.000 E(CDIH)=12.421 E(NCS )=0.000 E(NOE )=31.791 | | 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)=-11102.742 E(kin)=2931.852 temperature=200.159 | | Etotal =-14034.593 grad(E)=22.809 E(BOND)=1243.132 E(ANGL)=882.471 | | E(DIHE)=2305.712 E(IMPR)=223.852 E(VDW )=1035.315 E(ELEC)=-19767.592 | | E(HARM)=0.000 E(CDIH)=9.625 E(NCS )=0.000 E(NOE )=32.892 | | 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)=15.356 E(kin)=22.798 temperature=1.556 | | Etotal =27.507 grad(E)=0.259 E(BOND)=19.943 E(ANGL)=25.052 | | E(DIHE)=5.251 E(IMPR)=9.920 E(VDW )=8.866 E(ELEC)=29.149 | | E(HARM)=0.000 E(CDIH)=1.721 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 150 steps ----------------------------- | E(kin)+E(total)=-10983.949 E(kin)=2950.288 temperature=201.418 | | Etotal =-13934.238 grad(E)=23.034 E(BOND)=1258.872 E(ANGL)=898.299 | | E(DIHE)=2293.722 E(IMPR)=225.850 E(VDW )=1055.974 E(ELEC)=-19709.447 | | E(HARM)=0.000 E(CDIH)=9.732 E(NCS )=0.000 E(NOE )=32.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.679 E(kin)=29.894 temperature=2.041 | | Etotal =127.155 grad(E)=0.373 E(BOND)=28.838 E(ANGL)=31.871 | | E(DIHE)=9.927 E(IMPR)=8.457 E(VDW )=31.563 E(ELEC)=107.489 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=4.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11189.184 E(kin)=2935.869 temperature=200.434 | | Etotal =-14125.053 grad(E)=22.657 E(BOND)=1225.377 E(ANGL)=898.413 | | E(DIHE)=2272.561 E(IMPR)=224.174 E(VDW )=1050.134 E(ELEC)=-19837.218 | | E(HARM)=0.000 E(CDIH)=7.247 E(NCS )=0.000 E(NOE )=34.257 | | 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)=-11156.249 E(kin)=2938.029 temperature=200.581 | | Etotal =-14094.277 grad(E)=22.682 E(BOND)=1241.922 E(ANGL)=881.741 | | E(DIHE)=2286.560 E(IMPR)=217.459 E(VDW )=1028.010 E(ELEC)=-19790.955 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=32.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.625 E(kin)=16.565 temperature=1.131 | | Etotal =28.882 grad(E)=0.204 E(BOND)=20.255 E(ANGL)=20.450 | | E(DIHE)=13.177 E(IMPR)=8.048 E(VDW )=19.684 E(ELEC)=23.100 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=3.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11027.024 E(kin)=2947.223 temperature=201.209 | | Etotal =-13974.248 grad(E)=22.946 E(BOND)=1254.634 E(ANGL)=894.159 | | E(DIHE)=2291.932 E(IMPR)=223.752 E(VDW )=1048.983 E(ELEC)=-19729.824 | | E(HARM)=0.000 E(CDIH)=9.439 E(NCS )=0.000 E(NOE )=32.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.865 E(kin)=27.695 temperature=1.891 | | Etotal =130.909 grad(E)=0.372 E(BOND)=27.931 E(ANGL)=30.294 | | E(DIHE)=11.267 E(IMPR)=9.112 E(VDW )=31.475 E(ELEC)=100.222 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=4.265 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00204 -0.01275 0.02867 ang. mom. [amu A/ps] : -35996.95298 51816.85965 -79641.20249 kin. ener. [Kcal/mol] : 0.29020 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11587.207 E(kin)=2514.207 temperature=171.647 | | Etotal =-14101.414 grad(E)=22.735 E(BOND)=1207.799 E(ANGL)=931.683 | | E(DIHE)=2272.561 E(IMPR)=232.122 E(VDW )=1050.134 E(ELEC)=-19837.218 | | E(HARM)=0.000 E(CDIH)=7.247 E(NCS )=0.000 E(NOE )=34.257 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11899.554 E(kin)=2565.684 temperature=175.161 | | Etotal =-14465.237 grad(E)=21.941 E(BOND)=1195.866 E(ANGL)=806.398 | | E(DIHE)=2287.466 E(IMPR)=199.112 E(VDW )=1157.485 E(ELEC)=-20157.397 | | E(HARM)=0.000 E(CDIH)=9.983 E(NCS )=0.000 E(NOE )=35.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11760.697 E(kin)=2602.735 temperature=177.690 | | Etotal =-14363.432 grad(E)=21.908 E(BOND)=1194.868 E(ANGL)=830.871 | | E(DIHE)=2275.871 E(IMPR)=204.953 E(VDW )=1098.347 E(ELEC)=-20009.379 | | E(HARM)=0.000 E(CDIH)=9.348 E(NCS )=0.000 E(NOE )=31.689 | | 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)=106.861 E(kin)=28.962 temperature=1.977 | | Etotal =102.068 grad(E)=0.343 E(BOND)=19.608 E(ANGL)=25.608 | | E(DIHE)=4.230 E(IMPR)=10.526 E(VDW )=45.730 E(ELEC)=114.807 | | E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=2.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12009.900 E(kin)=2576.120 temperature=175.873 | | Etotal =-14586.020 grad(E)=21.029 E(BOND)=1172.934 E(ANGL)=766.268 | | E(DIHE)=2283.211 E(IMPR)=189.743 E(VDW )=1121.639 E(ELEC)=-20171.646 | | E(HARM)=0.000 E(CDIH)=10.869 E(NCS )=0.000 E(NOE )=40.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11962.298 E(kin)=2576.003 temperature=175.865 | | Etotal =-14538.300 grad(E)=21.468 E(BOND)=1173.570 E(ANGL)=792.197 | | E(DIHE)=2287.477 E(IMPR)=201.821 E(VDW )=1124.139 E(ELEC)=-20156.844 | | E(HARM)=0.000 E(CDIH)=8.651 E(NCS )=0.000 E(NOE )=30.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.874 E(kin)=20.330 temperature=1.388 | | Etotal =33.812 grad(E)=0.318 E(BOND)=19.521 E(ANGL)=14.237 | | E(DIHE)=5.406 E(IMPR)=8.113 E(VDW )=14.725 E(ELEC)=15.657 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=3.780 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11861.497 E(kin)=2589.369 temperature=176.778 | | Etotal =-14450.866 grad(E)=21.688 E(BOND)=1184.219 E(ANGL)=811.534 | | E(DIHE)=2281.674 E(IMPR)=203.387 E(VDW )=1111.243 E(ELEC)=-20083.112 | | E(HARM)=0.000 E(CDIH)=9.000 E(NCS )=0.000 E(NOE )=31.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.736 E(kin)=28.367 temperature=1.937 | | Etotal =115.867 grad(E)=0.397 E(BOND)=22.275 E(ANGL)=28.340 | | E(DIHE)=7.565 E(IMPR)=9.527 E(VDW )=36.337 E(ELEC)=110.225 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=3.233 | | 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 636864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11998.212 E(kin)=2570.732 temperature=175.506 | | Etotal =-14568.944 grad(E)=21.190 E(BOND)=1160.225 E(ANGL)=794.642 | | E(DIHE)=2294.657 E(IMPR)=186.068 E(VDW )=1111.697 E(ELEC)=-20160.246 | | E(HARM)=0.000 E(CDIH)=7.201 E(NCS )=0.000 E(NOE )=36.813 | | 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)=-12009.878 E(kin)=2562.010 temperature=174.910 | | Etotal =-14571.888 grad(E)=21.337 E(BOND)=1162.124 E(ANGL)=797.063 | | E(DIHE)=2296.452 E(IMPR)=198.274 E(VDW )=1128.221 E(ELEC)=-20192.939 | | E(HARM)=0.000 E(CDIH)=8.226 E(NCS )=0.000 E(NOE )=30.691 | | 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)=7.374 E(kin)=17.732 temperature=1.211 | | Etotal =18.809 grad(E)=0.195 E(BOND)=21.345 E(ANGL)=13.737 | | E(DIHE)=4.510 E(IMPR)=7.647 E(VDW )=9.683 E(ELEC)=19.519 | | E(HARM)=0.000 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=3.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11910.958 E(kin)=2580.249 temperature=176.155 | | Etotal =-14491.207 grad(E)=21.571 E(BOND)=1176.854 E(ANGL)=806.710 | | E(DIHE)=2286.600 E(IMPR)=201.683 E(VDW )=1116.902 E(ELEC)=-20119.721 | | E(HARM)=0.000 E(CDIH)=8.742 E(NCS )=0.000 E(NOE )=31.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.652 E(kin)=28.419 temperature=1.940 | | Etotal =111.008 grad(E)=0.381 E(BOND)=24.314 E(ANGL)=25.394 | | E(DIHE)=9.668 E(IMPR)=9.263 E(VDW )=31.234 E(ELEC)=104.437 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=3.485 | | 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 639047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12023.217 E(kin)=2571.809 temperature=175.579 | | Etotal =-14595.027 grad(E)=21.334 E(BOND)=1171.997 E(ANGL)=800.293 | | E(DIHE)=2287.805 E(IMPR)=194.421 E(VDW )=1120.587 E(ELEC)=-20206.213 | | E(HARM)=0.000 E(CDIH)=7.553 E(NCS )=0.000 E(NOE )=28.530 | | 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)=-12000.103 E(kin)=2567.153 temperature=175.261 | | Etotal =-14567.256 grad(E)=21.329 E(BOND)=1162.265 E(ANGL)=796.213 | | E(DIHE)=2291.450 E(IMPR)=191.225 E(VDW )=1127.006 E(ELEC)=-20173.549 | | E(HARM)=0.000 E(CDIH)=9.132 E(NCS )=0.000 E(NOE )=29.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.772 E(kin)=17.748 temperature=1.212 | | Etotal =23.480 grad(E)=0.181 E(BOND)=20.341 E(ANGL)=12.506 | | E(DIHE)=3.145 E(IMPR)=7.168 E(VDW )=8.372 E(ELEC)=22.869 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=4.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11933.244 E(kin)=2576.975 temperature=175.932 | | Etotal =-14510.219 grad(E)=21.511 E(BOND)=1173.207 E(ANGL)=804.086 | | E(DIHE)=2287.812 E(IMPR)=199.068 E(VDW )=1119.428 E(ELEC)=-20133.178 | | E(HARM)=0.000 E(CDIH)=8.839 E(NCS )=0.000 E(NOE )=30.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.667 E(kin)=26.770 temperature=1.828 | | Etotal =102.295 grad(E)=0.358 E(BOND)=24.222 E(ANGL)=23.311 | | E(DIHE)=8.774 E(IMPR)=9.885 E(VDW )=27.719 E(ELEC)=94.098 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=3.832 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00281 0.01505 -0.00065 ang. mom. [amu A/ps] : 232164.99388 3828.70592 -40071.25163 kin. ener. [Kcal/mol] : 0.06897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12307.523 E(kin)=2257.551 temperature=154.124 | | Etotal =-14565.074 grad(E)=21.489 E(BOND)=1162.704 E(ANGL)=831.382 | | E(DIHE)=2287.805 E(IMPR)=202.578 E(VDW )=1120.587 E(ELEC)=-20206.213 | | E(HARM)=0.000 E(CDIH)=7.553 E(NCS )=0.000 E(NOE )=28.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12745.320 E(kin)=2230.121 temperature=152.252 | | Etotal =-14975.441 grad(E)=19.617 E(BOND)=1066.133 E(ANGL)=740.503 | | E(DIHE)=2292.631 E(IMPR)=181.534 E(VDW )=1176.697 E(ELEC)=-20470.312 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=31.628 | | 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)=-12580.024 E(kin)=2249.377 temperature=153.566 | | Etotal =-14829.401 grad(E)=20.186 E(BOND)=1111.243 E(ANGL)=748.021 | | E(DIHE)=2290.908 E(IMPR)=182.420 E(VDW )=1142.701 E(ELEC)=-20341.515 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=28.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.673 E(kin)=28.588 temperature=1.952 | | Etotal =112.794 grad(E)=0.364 E(BOND)=22.101 E(ANGL)=29.002 | | E(DIHE)=3.408 E(IMPR)=5.621 E(VDW )=12.410 E(ELEC)=79.988 | | E(HARM)=0.000 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=2.470 | | 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 641643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12848.251 E(kin)=2196.072 temperature=149.927 | | Etotal =-15044.323 grad(E)=19.649 E(BOND)=1069.565 E(ANGL)=702.697 | | E(DIHE)=2292.420 E(IMPR)=182.394 E(VDW )=1162.676 E(ELEC)=-20493.181 | | E(HARM)=0.000 E(CDIH)=9.230 E(NCS )=0.000 E(NOE )=29.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12805.463 E(kin)=2209.129 temperature=150.819 | | Etotal =-15014.593 grad(E)=19.700 E(BOND)=1089.012 E(ANGL)=716.275 | | E(DIHE)=2293.016 E(IMPR)=177.638 E(VDW )=1202.468 E(ELEC)=-20531.243 | | E(HARM)=0.000 E(CDIH)=8.939 E(NCS )=0.000 E(NOE )=29.303 | | 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)=30.726 E(kin)=14.187 temperature=0.969 | | Etotal =30.884 grad(E)=0.202 E(BOND)=21.749 E(ANGL)=14.678 | | E(DIHE)=3.323 E(IMPR)=5.370 E(VDW )=28.221 E(ELEC)=34.634 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=2.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12692.743 E(kin)=2229.253 temperature=152.193 | | Etotal =-14921.997 grad(E)=19.943 E(BOND)=1100.127 E(ANGL)=732.148 | | E(DIHE)=2291.962 E(IMPR)=180.029 E(VDW )=1172.585 E(ELEC)=-20436.379 | | E(HARM)=0.000 E(CDIH)=8.574 E(NCS )=0.000 E(NOE )=28.957 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.806 E(kin)=30.236 temperature=2.064 | | Etotal =124.146 grad(E)=0.382 E(BOND)=24.582 E(ANGL)=27.933 | | E(DIHE)=3.527 E(IMPR)=5.994 E(VDW )=36.990 E(ELEC)=113.128 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=2.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12874.845 E(kin)=2223.859 temperature=151.824 | | Etotal =-15098.704 grad(E)=19.264 E(BOND)=1061.356 E(ANGL)=715.455 | | E(DIHE)=2287.895 E(IMPR)=167.365 E(VDW )=1149.835 E(ELEC)=-20519.945 | | E(HARM)=0.000 E(CDIH)=11.756 E(NCS )=0.000 E(NOE )=27.579 | | 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)=-12852.463 E(kin)=2200.614 temperature=150.237 | | Etotal =-15053.078 grad(E)=19.592 E(BOND)=1086.203 E(ANGL)=707.249 | | E(DIHE)=2290.445 E(IMPR)=173.927 E(VDW )=1176.894 E(ELEC)=-20528.538 | | E(HARM)=0.000 E(CDIH)=10.447 E(NCS )=0.000 E(NOE )=30.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.960 E(kin)=15.953 temperature=1.089 | | Etotal =25.246 grad(E)=0.160 E(BOND)=18.375 E(ANGL)=13.479 | | E(DIHE)=3.531 E(IMPR)=8.516 E(VDW )=12.161 E(ELEC)=25.717 | | E(HARM)=0.000 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=1.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12745.983 E(kin)=2219.707 temperature=151.541 | | Etotal =-14965.690 grad(E)=19.826 E(BOND)=1095.486 E(ANGL)=723.848 | | E(DIHE)=2291.456 E(IMPR)=177.995 E(VDW )=1174.021 E(ELEC)=-20467.099 | | E(HARM)=0.000 E(CDIH)=9.198 E(NCS )=0.000 E(NOE )=29.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.665 E(kin)=29.607 temperature=2.021 | | Etotal =119.606 grad(E)=0.365 E(BOND)=23.633 E(ANGL)=26.805 | | E(DIHE)=3.600 E(IMPR)=7.510 E(VDW )=31.074 E(ELEC)=103.150 | | E(HARM)=0.000 E(CDIH)=1.964 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 | ------------------------------------------------------------------------------- NBONDS: found 643894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12862.608 E(kin)=2215.760 temperature=151.271 | | Etotal =-15078.368 grad(E)=19.318 E(BOND)=1068.067 E(ANGL)=730.881 | | E(DIHE)=2273.437 E(IMPR)=174.609 E(VDW )=1208.671 E(ELEC)=-20576.945 | | E(HARM)=0.000 E(CDIH)=11.224 E(NCS )=0.000 E(NOE )=31.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12882.324 E(kin)=2195.343 temperature=149.877 | | Etotal =-15077.667 grad(E)=19.521 E(BOND)=1086.336 E(ANGL)=728.048 | | E(DIHE)=2276.670 E(IMPR)=175.516 E(VDW )=1185.080 E(ELEC)=-20566.889 | | E(HARM)=0.000 E(CDIH)=9.236 E(NCS )=0.000 E(NOE )=28.337 | | 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)=9.135 E(kin)=14.236 temperature=0.972 | | Etotal =17.933 grad(E)=0.186 E(BOND)=16.306 E(ANGL)=11.702 | | E(DIHE)=3.625 E(IMPR)=7.075 E(VDW )=20.787 E(ELEC)=22.081 | | E(HARM)=0.000 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=2.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12780.068 E(kin)=2213.616 temperature=151.125 | | Etotal =-14993.684 grad(E)=19.750 E(BOND)=1093.198 E(ANGL)=724.898 | | E(DIHE)=2287.760 E(IMPR)=177.375 E(VDW )=1176.786 E(ELEC)=-20492.046 | | E(HARM)=0.000 E(CDIH)=9.208 E(NCS )=0.000 E(NOE )=29.137 | | 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)=137.008 E(kin)=28.625 temperature=1.954 | | Etotal =114.719 grad(E)=0.355 E(BOND)=22.384 E(ANGL)=24.009 | | E(DIHE)=7.349 E(IMPR)=7.481 E(VDW )=29.243 E(ELEC)=99.844 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=2.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.01036 -0.00784 -0.00339 ang. mom. [amu A/ps] : -24265.78690 76736.42994-111023.66735 kin. ener. [Kcal/mol] : 0.05293 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13196.918 E(kin)=1845.329 temperature=125.982 | | Etotal =-15042.247 grad(E)=19.519 E(BOND)=1068.067 E(ANGL)=761.567 | | E(DIHE)=2273.437 E(IMPR)=180.044 E(VDW )=1208.671 E(ELEC)=-20576.945 | | E(HARM)=0.000 E(CDIH)=11.224 E(NCS )=0.000 E(NOE )=31.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13613.095 E(kin)=1860.217 temperature=126.998 | | Etotal =-15473.312 grad(E)=17.851 E(BOND)=983.117 E(ANGL)=655.081 | | E(DIHE)=2293.612 E(IMPR)=161.984 E(VDW )=1191.356 E(ELEC)=-20798.513 | | E(HARM)=0.000 E(CDIH)=10.166 E(NCS )=0.000 E(NOE )=29.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13444.721 E(kin)=1881.627 temperature=128.460 | | Etotal =-15326.348 grad(E)=18.365 E(BOND)=1026.397 E(ANGL)=679.031 | | E(DIHE)=2278.193 E(IMPR)=168.852 E(VDW )=1204.109 E(ELEC)=-20720.208 | | E(HARM)=0.000 E(CDIH)=9.971 E(NCS )=0.000 E(NOE )=27.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.805 E(kin)=22.197 temperature=1.515 | | Etotal =111.944 grad(E)=0.349 E(BOND)=26.988 E(ANGL)=28.656 | | E(DIHE)=6.318 E(IMPR)=6.076 E(VDW )=16.374 E(ELEC)=55.258 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=1.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13693.934 E(kin)=1811.783 temperature=123.692 | | Etotal =-15505.717 grad(E)=17.933 E(BOND)=1028.448 E(ANGL)=637.276 | | E(DIHE)=2286.987 E(IMPR)=161.343 E(VDW )=1288.833 E(ELEC)=-20944.397 | | E(HARM)=0.000 E(CDIH)=8.775 E(NCS )=0.000 E(NOE )=27.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13657.115 E(kin)=1839.863 temperature=125.609 | | Etotal =-15496.978 grad(E)=17.853 E(BOND)=1005.291 E(ANGL)=641.210 | | E(DIHE)=2289.057 E(IMPR)=159.964 E(VDW )=1251.979 E(ELEC)=-20882.361 | | E(HARM)=0.000 E(CDIH)=8.849 E(NCS )=0.000 E(NOE )=29.032 | | 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)=22.392 E(kin)=10.902 temperature=0.744 | | Etotal =23.082 grad(E)=0.129 E(BOND)=18.016 E(ANGL)=10.292 | | E(DIHE)=3.697 E(IMPR)=5.979 E(VDW )=22.718 E(ELEC)=32.535 | | E(HARM)=0.000 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=3.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13550.918 E(kin)=1860.745 temperature=127.034 | | Etotal =-15411.663 grad(E)=18.109 E(BOND)=1015.844 E(ANGL)=660.121 | | E(DIHE)=2283.625 E(IMPR)=164.408 E(VDW )=1228.044 E(ELEC)=-20801.285 | | E(HARM)=0.000 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=28.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.341 E(kin)=27.236 temperature=1.859 | | Etotal =117.519 grad(E)=0.367 E(BOND)=25.255 E(ANGL)=28.656 | | E(DIHE)=7.503 E(IMPR)=7.489 E(VDW )=31.064 E(ELEC)=92.894 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=2.904 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13704.392 E(kin)=1807.953 temperature=123.430 | | Etotal =-15512.346 grad(E)=17.717 E(BOND)=1016.323 E(ANGL)=647.374 | | E(DIHE)=2276.085 E(IMPR)=153.288 E(VDW )=1319.997 E(ELEC)=-20959.838 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=28.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13716.325 E(kin)=1832.057 temperature=125.076 | | Etotal =-15548.382 grad(E)=17.686 E(BOND)=1003.238 E(ANGL)=626.085 | | E(DIHE)=2280.873 E(IMPR)=160.572 E(VDW )=1322.145 E(ELEC)=-20978.318 | | E(HARM)=0.000 E(CDIH)=9.056 E(NCS )=0.000 E(NOE )=27.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.241 E(kin)=14.774 temperature=1.009 | | Etotal =14.496 grad(E)=0.109 E(BOND)=15.788 E(ANGL)=11.500 | | E(DIHE)=5.502 E(IMPR)=5.562 E(VDW )=26.138 E(ELEC)=26.559 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=3.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13606.054 E(kin)=1851.182 temperature=126.381 | | Etotal =-15457.236 grad(E)=17.968 E(BOND)=1011.642 E(ANGL)=648.776 | | E(DIHE)=2282.708 E(IMPR)=163.129 E(VDW )=1259.411 E(ELEC)=-20860.296 | | E(HARM)=0.000 E(CDIH)=9.292 E(NCS )=0.000 E(NOE )=28.102 | | 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)=138.704 E(kin)=27.390 temperature=1.870 | | Etotal =115.893 grad(E)=0.366 E(BOND)=23.316 E(ANGL)=29.137 | | E(DIHE)=7.022 E(IMPR)=7.139 E(VDW )=53.281 E(ELEC)=113.810 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=2.954 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13683.679 E(kin)=1834.839 temperature=125.266 | | Etotal =-15518.517 grad(E)=17.883 E(BOND)=1023.520 E(ANGL)=647.736 | | E(DIHE)=2281.610 E(IMPR)=161.655 E(VDW )=1264.408 E(ELEC)=-20933.155 | | E(HARM)=0.000 E(CDIH)=8.351 E(NCS )=0.000 E(NOE )=27.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13677.819 E(kin)=1829.321 temperature=124.889 | | Etotal =-15507.140 grad(E)=17.755 E(BOND)=1006.184 E(ANGL)=636.578 | | E(DIHE)=2278.531 E(IMPR)=162.455 E(VDW )=1284.025 E(ELEC)=-20910.148 | | E(HARM)=0.000 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=26.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.897 E(kin)=12.951 temperature=0.884 | | Etotal =12.956 grad(E)=0.158 E(BOND)=15.091 E(ANGL)=13.070 | | E(DIHE)=7.711 E(IMPR)=4.888 E(VDW )=24.532 E(ELEC)=22.955 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=1.960 | | 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)=-13623.995 E(kin)=1845.717 temperature=126.008 | | Etotal =-15469.712 grad(E)=17.915 E(BOND)=1010.277 E(ANGL)=645.726 | | E(DIHE)=2281.664 E(IMPR)=162.961 E(VDW )=1265.564 E(ELEC)=-20872.759 | | E(HARM)=0.000 E(CDIH)=9.051 E(NCS )=0.000 E(NOE )=27.804 | | 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)=124.155 E(kin)=26.347 temperature=1.799 | | Etotal =102.870 grad(E)=0.339 E(BOND)=21.685 E(ANGL)=26.595 | | E(DIHE)=7.424 E(IMPR)=6.655 E(VDW )=48.920 E(ELEC)=101.549 | | E(HARM)=0.000 E(CDIH)=1.737 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : -0.00374 -0.00690 -0.01054 ang. mom. [amu A/ps] : 74980.21458 -54800.98752 -16336.12238 kin. ener. [Kcal/mol] : 0.05072 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14056.616 E(kin)=1438.167 temperature=98.185 | | Etotal =-15494.783 grad(E)=17.991 E(BOND)=1023.520 E(ANGL)=671.470 | | E(DIHE)=2281.610 E(IMPR)=161.655 E(VDW )=1264.408 E(ELEC)=-20933.155 | | E(HARM)=0.000 E(CDIH)=8.351 E(NCS )=0.000 E(NOE )=27.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14393.201 E(kin)=1488.969 temperature=101.653 | | Etotal =-15882.170 grad(E)=16.500 E(BOND)=925.639 E(ANGL)=573.818 | | E(DIHE)=2286.324 E(IMPR)=141.719 E(VDW )=1332.097 E(ELEC)=-21173.809 | | E(HARM)=0.000 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=24.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14269.201 E(kin)=1506.507 temperature=102.850 | | Etotal =-15775.708 grad(E)=16.790 E(BOND)=938.013 E(ANGL)=590.557 | | E(DIHE)=2282.084 E(IMPR)=146.202 E(VDW )=1270.102 E(ELEC)=-21037.846 | | E(HARM)=0.000 E(CDIH)=7.179 E(NCS )=0.000 E(NOE )=28.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.445 E(kin)=27.586 temperature=1.883 | | Etotal =89.267 grad(E)=0.341 E(BOND)=22.633 E(ANGL)=21.091 | | E(DIHE)=6.428 E(IMPR)=6.008 E(VDW )=21.508 E(ELEC)=72.223 | | E(HARM)=0.000 E(CDIH)=0.774 E(NCS )=0.000 E(NOE )=1.108 | | 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 650409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14486.365 E(kin)=1474.202 temperature=100.645 | | Etotal =-15960.567 grad(E)=16.175 E(BOND)=948.556 E(ANGL)=549.088 | | E(DIHE)=2292.756 E(IMPR)=137.659 E(VDW )=1385.409 E(ELEC)=-21307.604 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=27.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14453.287 E(kin)=1475.774 temperature=100.752 | | Etotal =-15929.061 grad(E)=16.328 E(BOND)=923.990 E(ANGL)=560.072 | | E(DIHE)=2285.735 E(IMPR)=144.279 E(VDW )=1391.035 E(ELEC)=-21268.114 | | E(HARM)=0.000 E(CDIH)=8.374 E(NCS )=0.000 E(NOE )=25.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.390 E(kin)=15.626 temperature=1.067 | | Etotal =25.689 grad(E)=0.196 E(BOND)=21.613 E(ANGL)=10.365 | | E(DIHE)=4.667 E(IMPR)=5.834 E(VDW )=18.541 E(ELEC)=39.486 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=2.615 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14361.244 E(kin)=1491.140 temperature=101.801 | | Etotal =-15852.385 grad(E)=16.559 E(BOND)=931.002 E(ANGL)=575.315 | | E(DIHE)=2283.910 E(IMPR)=145.240 E(VDW )=1330.569 E(ELEC)=-21152.980 | | E(HARM)=0.000 E(CDIH)=7.777 E(NCS )=0.000 E(NOE )=26.784 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.355 E(kin)=27.179 temperature=1.856 | | Etotal =100.963 grad(E)=0.362 E(BOND)=23.213 E(ANGL)=22.549 | | E(DIHE)=5.906 E(IMPR)=5.999 E(VDW )=63.713 E(ELEC)=129.009 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=2.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14497.206 E(kin)=1471.238 temperature=100.442 | | Etotal =-15968.444 grad(E)=16.255 E(BOND)=916.398 E(ANGL)=557.199 | | E(DIHE)=2286.967 E(IMPR)=146.567 E(VDW )=1344.818 E(ELEC)=-21258.451 | | E(HARM)=0.000 E(CDIH)=9.840 E(NCS )=0.000 E(NOE )=28.217 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14498.868 E(kin)=1466.179 temperature=100.097 | | Etotal =-15965.047 grad(E)=16.186 E(BOND)=920.451 E(ANGL)=552.299 | | E(DIHE)=2286.658 E(IMPR)=147.118 E(VDW )=1389.183 E(ELEC)=-21297.358 | | E(HARM)=0.000 E(CDIH)=8.715 E(NCS )=0.000 E(NOE )=27.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.046 E(kin)=15.798 temperature=1.079 | | Etotal =15.151 grad(E)=0.164 E(BOND)=22.756 E(ANGL)=12.676 | | E(DIHE)=2.801 E(IMPR)=4.847 E(VDW )=15.580 E(ELEC)=21.790 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=1.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14407.119 E(kin)=1482.820 temperature=101.233 | | Etotal =-15889.939 grad(E)=16.435 E(BOND)=927.485 E(ANGL)=567.643 | | E(DIHE)=2284.826 E(IMPR)=145.866 E(VDW )=1350.107 E(ELEC)=-21201.106 | | E(HARM)=0.000 E(CDIH)=8.089 E(NCS )=0.000 E(NOE )=27.152 | | 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 150 steps ----------------------- | E(kin)+E(total)=117.805 E(kin)=26.723 temperature=1.824 | | Etotal =98.452 grad(E)=0.356 E(BOND)=23.592 E(ANGL)=22.589 | | E(DIHE)=5.249 E(IMPR)=5.711 E(VDW )=59.587 E(ELEC)=126.040 | | E(HARM)=0.000 E(CDIH)=1.315 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 652456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14498.127 E(kin)=1456.771 temperature=99.455 | | Etotal =-15954.898 grad(E)=16.186 E(BOND)=893.496 E(ANGL)=572.992 | | E(DIHE)=2271.023 E(IMPR)=152.669 E(VDW )=1295.006 E(ELEC)=-21175.661 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=28.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14496.633 E(kin)=1464.526 temperature=99.984 | | Etotal =-15961.159 grad(E)=16.173 E(BOND)=912.543 E(ANGL)=564.979 | | E(DIHE)=2274.806 E(IMPR)=150.218 E(VDW )=1322.335 E(ELEC)=-21220.883 | | E(HARM)=0.000 E(CDIH)=8.246 E(NCS )=0.000 E(NOE )=26.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.244 E(kin)=9.240 temperature=0.631 | | Etotal =9.744 grad(E)=0.124 E(BOND)=18.816 E(ANGL)=7.161 | | E(DIHE)=5.330 E(IMPR)=4.834 E(VDW )=21.114 E(ELEC)=25.362 | | E(HARM)=0.000 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=1.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14429.497 E(kin)=1478.246 temperature=100.921 | | Etotal =-15907.744 grad(E)=16.369 E(BOND)=923.749 E(ANGL)=566.977 | | E(DIHE)=2282.321 E(IMPR)=146.954 E(VDW )=1343.164 E(ELEC)=-21206.050 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=27.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.158 E(kin)=24.894 temperature=1.700 | | Etotal =90.799 grad(E)=0.335 E(BOND)=23.405 E(ANGL)=19.921 | | E(DIHE)=6.826 E(IMPR)=5.818 E(VDW )=54.028 E(ELEC)=110.221 | | E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=2.150 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : -0.00936 -0.00708 0.00079 ang. mom. [amu A/ps] : 68203.35852 40574.45887 5125.98388 kin. ener. [Kcal/mol] : 0.04061 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14883.704 E(kin)=1071.194 temperature=73.131 | | Etotal =-15954.898 grad(E)=16.186 E(BOND)=893.496 E(ANGL)=572.992 | | E(DIHE)=2271.023 E(IMPR)=152.669 E(VDW )=1295.006 E(ELEC)=-21175.661 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=28.471 | | 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 653792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15247.551 E(kin)=1101.305 temperature=75.187 | | Etotal =-16348.856 grad(E)=14.028 E(BOND)=837.243 E(ANGL)=482.200 | | E(DIHE)=2273.606 E(IMPR)=123.022 E(VDW )=1389.337 E(ELEC)=-21490.118 | | E(HARM)=0.000 E(CDIH)=7.247 E(NCS )=0.000 E(NOE )=28.607 | | 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)=-15110.496 E(kin)=1142.913 temperature=78.027 | | Etotal =-16253.409 grad(E)=14.429 E(BOND)=845.230 E(ANGL)=500.975 | | E(DIHE)=2271.941 E(IMPR)=130.020 E(VDW )=1332.981 E(ELEC)=-21370.212 | | E(HARM)=0.000 E(CDIH)=7.725 E(NCS )=0.000 E(NOE )=27.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.785 E(kin)=28.786 temperature=1.965 | | Etotal =99.625 grad(E)=0.482 E(BOND)=18.596 E(ANGL)=20.533 | | E(DIHE)=2.855 E(IMPR)=6.943 E(VDW )=27.794 E(ELEC)=92.093 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=1.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15319.842 E(kin)=1105.537 temperature=75.476 | | Etotal =-16425.378 grad(E)=13.683 E(BOND)=843.886 E(ANGL)=463.919 | | E(DIHE)=2273.354 E(IMPR)=120.405 E(VDW )=1466.705 E(ELEC)=-21628.292 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=28.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15282.310 E(kin)=1107.380 temperature=75.602 | | Etotal =-16389.690 grad(E)=13.918 E(BOND)=831.983 E(ANGL)=473.502 | | E(DIHE)=2271.947 E(IMPR)=120.615 E(VDW )=1452.713 E(ELEC)=-21574.109 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=26.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.609 E(kin)=10.307 temperature=0.704 | | Etotal =22.343 grad(E)=0.209 E(BOND)=10.688 E(ANGL)=11.751 | | E(DIHE)=1.436 E(IMPR)=4.794 E(VDW )=20.867 E(ELEC)=38.268 | | E(HARM)=0.000 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=2.118 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15196.403 E(kin)=1125.146 temperature=76.814 | | Etotal =-16321.550 grad(E)=14.173 E(BOND)=838.606 E(ANGL)=487.239 | | E(DIHE)=2271.944 E(IMPR)=125.317 E(VDW )=1392.847 E(ELEC)=-21472.160 | | E(HARM)=0.000 E(CDIH)=7.573 E(NCS )=0.000 E(NOE )=27.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.965 E(kin)=27.983 temperature=1.910 | | Etotal =99.274 grad(E)=0.451 E(BOND)=16.550 E(ANGL)=21.645 | | E(DIHE)=2.260 E(IMPR)=7.596 E(VDW )=64.714 E(ELEC)=123.961 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=1.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15319.602 E(kin)=1094.747 temperature=74.739 | | Etotal =-16414.349 grad(E)=13.919 E(BOND)=814.784 E(ANGL)=478.322 | | E(DIHE)=2276.443 E(IMPR)=111.964 E(VDW )=1476.390 E(ELEC)=-21607.096 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=29.593 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15322.922 E(kin)=1098.495 temperature=74.995 | | Etotal =-16421.417 grad(E)=13.820 E(BOND)=827.625 E(ANGL)=468.667 | | E(DIHE)=2273.752 E(IMPR)=119.588 E(VDW )=1471.289 E(ELEC)=-21616.858 | | E(HARM)=0.000 E(CDIH)=7.708 E(NCS )=0.000 E(NOE )=26.812 | | 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)=3.635 E(kin)=8.790 temperature=0.600 | | Etotal =9.530 grad(E)=0.179 E(BOND)=10.817 E(ANGL)=9.621 | | E(DIHE)=2.888 E(IMPR)=5.139 E(VDW )=10.994 E(ELEC)=14.618 | | E(HARM)=0.000 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=2.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15238.576 E(kin)=1116.262 temperature=76.208 | | Etotal =-16354.839 grad(E)=14.056 E(BOND)=834.946 E(ANGL)=481.048 | | E(DIHE)=2272.547 E(IMPR)=123.408 E(VDW )=1418.994 E(ELEC)=-21520.393 | | E(HARM)=0.000 E(CDIH)=7.618 E(NCS )=0.000 E(NOE )=26.994 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.699 E(kin)=26.564 temperature=1.814 | | Etotal =93.898 grad(E)=0.417 E(BOND)=15.760 E(ANGL)=20.490 | | E(DIHE)=2.629 E(IMPR)=7.387 E(VDW )=64.804 E(ELEC)=122.344 | | E(HARM)=0.000 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=1.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15301.939 E(kin)=1090.804 temperature=74.470 | | Etotal =-16392.743 grad(E)=13.990 E(BOND)=825.998 E(ANGL)=501.549 | | E(DIHE)=2273.651 E(IMPR)=113.890 E(VDW )=1412.564 E(ELEC)=-21551.618 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=25.912 | | 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)=-15302.969 E(kin)=1096.488 temperature=74.858 | | Etotal =-16399.457 grad(E)=13.871 E(BOND)=826.712 E(ANGL)=474.424 | | E(DIHE)=2273.316 E(IMPR)=118.080 E(VDW )=1437.265 E(ELEC)=-21562.520 | | E(HARM)=0.000 E(CDIH)=6.609 E(NCS )=0.000 E(NOE )=26.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.421 E(kin)=7.985 temperature=0.545 | | Etotal =8.885 grad(E)=0.131 E(BOND)=12.673 E(ANGL)=10.499 | | E(DIHE)=3.745 E(IMPR)=4.842 E(VDW )=18.333 E(ELEC)=17.770 | | E(HARM)=0.000 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=1.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15254.674 E(kin)=1111.319 temperature=75.870 | | Etotal =-16365.993 grad(E)=14.009 E(BOND)=832.887 E(ANGL)=479.392 | | E(DIHE)=2272.739 E(IMPR)=122.076 E(VDW )=1423.562 E(ELEC)=-21530.925 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=26.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.238 E(kin)=24.870 temperature=1.698 | | Etotal =83.699 grad(E)=0.376 E(BOND)=15.465 E(ANGL)=18.726 | | E(DIHE)=2.966 E(IMPR)=7.219 E(VDW )=57.414 E(ELEC)=107.879 | | E(HARM)=0.000 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=1.850 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.01151 -0.00668 0.00308 ang. mom. [amu A/ps] : -86115.88908 -23860.69712 -3200.13677 kin. ener. [Kcal/mol] : 0.05477 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15647.331 E(kin)=745.412 temperature=50.890 | | Etotal =-16392.743 grad(E)=13.990 E(BOND)=825.998 E(ANGL)=501.549 | | E(DIHE)=2273.651 E(IMPR)=113.890 E(VDW )=1412.564 E(ELEC)=-21551.618 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=25.912 | | 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 657021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16055.215 E(kin)=755.201 temperature=51.558 | | Etotal =-16810.416 grad(E)=11.363 E(BOND)=743.039 E(ANGL)=394.000 | | E(DIHE)=2266.159 E(IMPR)=98.264 E(VDW )=1456.025 E(ELEC)=-21798.041 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=25.673 | | 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)=-15902.478 E(kin)=782.028 temperature=53.390 | | Etotal =-16684.506 grad(E)=11.947 E(BOND)=756.421 E(ANGL)=416.615 | | E(DIHE)=2268.841 E(IMPR)=105.309 E(VDW )=1420.547 E(ELEC)=-21684.182 | | E(HARM)=0.000 E(CDIH)=6.885 E(NCS )=0.000 E(NOE )=25.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.534 E(kin)=26.222 temperature=1.790 | | Etotal =100.053 grad(E)=0.573 E(BOND)=15.924 E(ANGL)=22.900 | | E(DIHE)=3.779 E(IMPR)=4.201 E(VDW )=22.066 E(ELEC)=81.124 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=0.572 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16111.628 E(kin)=738.232 temperature=50.400 | | Etotal =-16849.860 grad(E)=11.010 E(BOND)=749.285 E(ANGL)=383.873 | | E(DIHE)=2262.305 E(IMPR)=103.353 E(VDW )=1498.376 E(ELEC)=-21879.585 | | E(HARM)=0.000 E(CDIH)=6.847 E(NCS )=0.000 E(NOE )=25.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16092.212 E(kin)=738.667 temperature=50.429 | | Etotal =-16830.879 grad(E)=11.258 E(BOND)=740.634 E(ANGL)=394.821 | | E(DIHE)=2264.063 E(IMPR)=98.998 E(VDW )=1484.513 E(ELEC)=-21847.759 | | E(HARM)=0.000 E(CDIH)=7.177 E(NCS )=0.000 E(NOE )=26.675 | | 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)=14.339 E(kin)=10.467 temperature=0.715 | | Etotal =15.169 grad(E)=0.271 E(BOND)=8.956 E(ANGL)=8.089 | | E(DIHE)=1.727 E(IMPR)=3.688 E(VDW )=11.806 E(ELEC)=21.562 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=0.972 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15997.345 E(kin)=760.348 temperature=51.909 | | Etotal =-16757.692 grad(E)=11.602 E(BOND)=748.528 E(ANGL)=405.718 | | E(DIHE)=2266.452 E(IMPR)=102.153 E(VDW )=1452.530 E(ELEC)=-21765.971 | | E(HARM)=0.000 E(CDIH)=7.031 E(NCS )=0.000 E(NOE )=25.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.932 E(kin)=29.472 temperature=2.012 | | Etotal =102.356 grad(E)=0.566 E(BOND)=15.139 E(ANGL)=20.339 | | E(DIHE)=3.787 E(IMPR)=5.058 E(VDW )=36.552 E(ELEC)=101.056 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=1.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16100.286 E(kin)=740.970 temperature=50.586 | | Etotal =-16841.256 grad(E)=11.123 E(BOND)=739.393 E(ANGL)=386.918 | | E(DIHE)=2268.589 E(IMPR)=97.294 E(VDW )=1412.453 E(ELEC)=-21779.494 | | E(HARM)=0.000 E(CDIH)=6.678 E(NCS )=0.000 E(NOE )=26.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16109.014 E(kin)=731.122 temperature=49.914 | | Etotal =-16840.136 grad(E)=11.190 E(BOND)=736.222 E(ANGL)=391.004 | | E(DIHE)=2264.877 E(IMPR)=100.223 E(VDW )=1452.086 E(ELEC)=-21816.944 | | E(HARM)=0.000 E(CDIH)=7.488 E(NCS )=0.000 E(NOE )=24.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.959 E(kin)=6.826 temperature=0.466 | | Etotal =9.282 grad(E)=0.162 E(BOND)=6.573 E(ANGL)=6.442 | | E(DIHE)=1.909 E(IMPR)=2.709 E(VDW )=25.480 E(ELEC)=31.126 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=1.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16034.568 E(kin)=750.606 temperature=51.244 | | Etotal =-16785.174 grad(E)=11.465 E(BOND)=744.426 E(ANGL)=400.813 | | E(DIHE)=2265.927 E(IMPR)=101.510 E(VDW )=1452.382 E(ELEC)=-21782.962 | | E(HARM)=0.000 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=25.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.022 E(kin)=28.007 temperature=1.912 | | Etotal =92.323 grad(E)=0.510 E(BOND)=14.172 E(ANGL)=18.377 | | E(DIHE)=3.366 E(IMPR)=4.509 E(VDW )=33.274 E(ELEC)=87.799 | | E(HARM)=0.000 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=1.239 | | 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 659027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16074.274 E(kin)=715.831 temperature=48.870 | | Etotal =-16790.104 grad(E)=11.484 E(BOND)=737.903 E(ANGL)=419.553 | | E(DIHE)=2263.102 E(IMPR)=106.177 E(VDW )=1421.628 E(ELEC)=-21771.567 | | E(HARM)=0.000 E(CDIH)=8.218 E(NCS )=0.000 E(NOE )=24.882 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16093.148 E(kin)=728.777 temperature=49.754 | | Etotal =-16821.925 grad(E)=11.245 E(BOND)=736.345 E(ANGL)=398.787 | | E(DIHE)=2266.350 E(IMPR)=100.719 E(VDW )=1411.093 E(ELEC)=-21766.393 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=24.308 | | 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)=6.501 E(kin)=6.199 temperature=0.423 | | Etotal =11.023 grad(E)=0.116 E(BOND)=5.522 E(ANGL)=8.398 | | E(DIHE)=1.961 E(IMPR)=2.398 E(VDW )=9.992 E(ELEC)=14.077 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=1.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16049.213 E(kin)=745.148 temperature=50.872 | | Etotal =-16794.361 grad(E)=11.410 E(BOND)=742.406 E(ANGL)=400.307 | | E(DIHE)=2266.033 E(IMPR)=101.312 E(VDW )=1442.059 E(ELEC)=-21778.820 | | E(HARM)=0.000 E(CDIH)=7.104 E(NCS )=0.000 E(NOE )=25.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.521 E(kin)=26.216 temperature=1.790 | | Etotal =81.709 grad(E)=0.455 E(BOND)=13.057 E(ANGL)=16.483 | | E(DIHE)=3.081 E(IMPR)=4.099 E(VDW )=34.278 E(ELEC)=76.697 | | E(HARM)=0.000 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=1.401 | | 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] : 20.16013 -11.18101 18.67680 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : -0.01546 -0.00672 0.00896 ang. mom. [amu A/ps] : 42391.10749 -13631.34933 45399.20058 kin. ener. [Kcal/mol] : 0.10700 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16425.225 E(kin)=364.879 temperature=24.911 | | Etotal =-16790.104 grad(E)=11.484 E(BOND)=737.903 E(ANGL)=419.553 | | E(DIHE)=2263.102 E(IMPR)=106.177 E(VDW )=1421.628 E(ELEC)=-21771.567 | | E(HARM)=0.000 E(CDIH)=8.218 E(NCS )=0.000 E(NOE )=24.882 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16833.064 E(kin)=384.673 temperature=26.262 | | Etotal =-17217.738 grad(E)=7.874 E(BOND)=661.431 E(ANGL)=317.241 | | E(DIHE)=2263.615 E(IMPR)=80.721 E(VDW )=1450.026 E(ELEC)=-22023.272 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=26.224 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16681.093 E(kin)=415.978 temperature=28.399 | | Etotal =-17097.071 grad(E)=8.686 E(BOND)=663.849 E(ANGL)=336.416 | | E(DIHE)=2261.867 E(IMPR)=87.049 E(VDW )=1416.309 E(ELEC)=-21894.567 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=25.425 | | 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)=122.755 E(kin)=26.046 temperature=1.778 | | Etotal =101.545 grad(E)=0.731 E(BOND)=15.175 E(ANGL)=18.490 | | E(DIHE)=1.206 E(IMPR)=4.838 E(VDW )=18.678 E(ELEC)=83.109 | | E(HARM)=0.000 E(CDIH)=0.850 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 | ------------------------------------------------------------------------------- NBONDS: found 660459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16879.099 E(kin)=367.157 temperature=25.066 | | Etotal =-17246.256 grad(E)=7.591 E(BOND)=666.802 E(ANGL)=307.808 | | E(DIHE)=2256.100 E(IMPR)=82.576 E(VDW )=1559.473 E(ELEC)=-22150.186 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=24.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16864.797 E(kin)=371.288 temperature=25.348 | | Etotal =-17236.085 grad(E)=7.785 E(BOND)=649.987 E(ANGL)=313.914 | | E(DIHE)=2259.469 E(IMPR)=81.480 E(VDW )=1514.898 E(ELEC)=-22086.471 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=23.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.385 E(kin)=8.301 temperature=0.567 | | Etotal =11.968 grad(E)=0.280 E(BOND)=9.267 E(ANGL)=6.265 | | E(DIHE)=1.631 E(IMPR)=1.490 E(VDW )=31.252 E(ELEC)=38.426 | | E(HARM)=0.000 E(CDIH)=0.563 E(NCS )=0.000 E(NOE )=1.317 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16772.945 E(kin)=393.633 temperature=26.874 | | Etotal =-17166.578 grad(E)=8.235 E(BOND)=656.918 E(ANGL)=325.165 | | E(DIHE)=2260.668 E(IMPR)=84.264 E(VDW )=1465.604 E(ELEC)=-21990.519 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=24.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.680 E(kin)=29.546 temperature=2.017 | | Etotal =100.292 grad(E)=0.714 E(BOND)=14.357 E(ANGL)=17.809 | | E(DIHE)=1.870 E(IMPR)=4.535 E(VDW )=55.612 E(ELEC)=115.752 | | E(HARM)=0.000 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=1.375 | | 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 661150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16881.798 E(kin)=370.890 temperature=25.321 | | Etotal =-17252.688 grad(E)=7.527 E(BOND)=646.788 E(ANGL)=303.043 | | E(DIHE)=2263.120 E(IMPR)=78.329 E(VDW )=1520.041 E(ELEC)=-22095.391 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=25.696 | | 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)=-16882.817 E(kin)=366.640 temperature=25.031 | | Etotal =-17249.457 grad(E)=7.694 E(BOND)=649.664 E(ANGL)=311.324 | | E(DIHE)=2260.303 E(IMPR)=81.103 E(VDW )=1538.403 E(ELEC)=-22121.119 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=24.459 | | 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)=1.857 E(kin)=5.236 temperature=0.357 | | Etotal =5.225 grad(E)=0.160 E(BOND)=7.376 E(ANGL)=5.297 | | E(DIHE)=1.791 E(IMPR)=2.088 E(VDW )=9.929 E(ELEC)=15.029 | | E(HARM)=0.000 E(CDIH)=0.454 E(NCS )=0.000 E(NOE )=1.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16809.569 E(kin)=384.635 temperature=26.259 | | Etotal =-17194.205 grad(E)=8.055 E(BOND)=654.500 E(ANGL)=320.551 | | E(DIHE)=2260.546 E(IMPR)=83.211 E(VDW )=1489.870 E(ELEC)=-22034.053 | | E(HARM)=0.000 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=24.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.682 E(kin)=27.441 temperature=1.873 | | Etotal =90.781 grad(E)=0.643 E(BOND)=12.932 E(ANGL)=16.229 | | E(DIHE)=1.852 E(IMPR)=4.170 E(VDW )=57.205 E(ELEC)=113.128 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=1.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16848.927 E(kin)=360.723 temperature=24.627 | | Etotal =-17209.650 grad(E)=7.997 E(BOND)=655.968 E(ANGL)=328.386 | | E(DIHE)=2264.136 E(IMPR)=80.527 E(VDW )=1489.546 E(ELEC)=-22058.329 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=24.380 | | 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)=-16869.018 E(kin)=362.103 temperature=24.721 | | Etotal =-17231.121 grad(E)=7.770 E(BOND)=648.452 E(ANGL)=316.620 | | E(DIHE)=2262.801 E(IMPR)=81.009 E(VDW )=1490.018 E(ELEC)=-22060.601 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=24.163 | | 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)=11.023 E(kin)=3.651 temperature=0.249 | | Etotal =12.716 grad(E)=0.123 E(BOND)=6.956 E(ANGL)=7.313 | | E(DIHE)=1.456 E(IMPR)=1.709 E(VDW )=12.772 E(ELEC)=18.059 | | E(HARM)=0.000 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=0.983 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16824.431 E(kin)=379.002 temperature=25.875 | | Etotal =-17203.434 grad(E)=7.984 E(BOND)=652.988 E(ANGL)=319.569 | | E(DIHE)=2261.110 E(IMPR)=82.660 E(VDW )=1489.907 E(ELEC)=-22040.690 | | E(HARM)=0.000 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=24.504 | | 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 200 steps ----------------------- | E(kin)+E(total)=103.585 E(kin)=25.755 temperature=1.758 | | Etotal =80.479 grad(E)=0.574 E(BOND)=12.016 E(ANGL)=14.622 | | E(DIHE)=2.014 E(IMPR)=3.831 E(VDW )=49.951 E(ELEC)=99.056 | | E(HARM)=0.000 E(CDIH)=0.635 E(NCS )=0.000 E(NOE )=1.280 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16013 -11.18101 18.67680 velocity [A/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= 14742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17209.650 grad(E)=7.997 E(BOND)=655.968 E(ANGL)=328.386 | | E(DIHE)=2264.136 E(IMPR)=80.527 E(VDW )=1489.546 E(ELEC)=-22058.329 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=24.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17217.501 grad(E)=7.706 E(BOND)=652.356 E(ANGL)=325.120 | | E(DIHE)=2264.107 E(IMPR)=79.810 E(VDW )=1489.440 E(ELEC)=-22058.429 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=24.376 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17274.992 grad(E)=5.337 E(BOND)=624.800 E(ANGL)=301.748 | | E(DIHE)=2263.890 E(IMPR)=75.390 E(VDW )=1488.572 E(ELEC)=-22059.333 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=24.341 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17318.953 grad(E)=4.540 E(BOND)=596.843 E(ANGL)=287.307 | | E(DIHE)=2263.678 E(IMPR)=77.183 E(VDW )=1487.377 E(ELEC)=-22061.067 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=24.286 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17334.039 grad(E)=6.940 E(BOND)=579.711 E(ANGL)=280.971 | | E(DIHE)=2263.843 E(IMPR)=87.825 E(VDW )=1485.582 E(ELEC)=-22061.445 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=24.163 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17341.366 grad(E)=4.097 E(BOND)=583.993 E(ANGL)=282.667 | | E(DIHE)=2263.759 E(IMPR)=73.777 E(VDW )=1486.192 E(ELEC)=-22061.309 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=24.206 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17367.522 grad(E)=2.302 E(BOND)=573.498 E(ANGL)=274.517 | | E(DIHE)=2263.589 E(IMPR)=68.745 E(VDW )=1484.144 E(ELEC)=-22061.382 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=24.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17373.572 grad(E)=2.582 E(BOND)=571.967 E(ANGL)=271.087 | | E(DIHE)=2263.518 E(IMPR)=69.322 E(VDW )=1482.718 E(ELEC)=-22061.439 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=24.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17384.621 grad(E)=3.163 E(BOND)=567.816 E(ANGL)=267.430 | | E(DIHE)=2263.294 E(IMPR)=69.810 E(VDW )=1480.394 E(ELEC)=-22062.471 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=23.864 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17384.831 grad(E)=2.767 E(BOND)=568.059 E(ANGL)=267.711 | | E(DIHE)=2263.312 E(IMPR)=68.652 E(VDW )=1480.662 E(ELEC)=-22062.347 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=23.880 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17396.551 grad(E)=2.785 E(BOND)=564.460 E(ANGL)=264.466 | | E(DIHE)=2263.225 E(IMPR)=68.144 E(VDW )=1478.530 E(ELEC)=-22064.390 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=23.744 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17396.571 grad(E)=2.901 E(BOND)=564.409 E(ANGL)=264.384 | | E(DIHE)=2263.223 E(IMPR)=68.436 E(VDW )=1478.445 E(ELEC)=-22064.477 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=23.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17410.315 grad(E)=2.241 E(BOND)=562.576 E(ANGL)=261.237 | | E(DIHE)=2263.054 E(IMPR)=66.146 E(VDW )=1476.123 E(ELEC)=-22068.364 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=23.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17410.727 grad(E)=2.636 E(BOND)=562.763 E(ANGL)=260.952 | | E(DIHE)=2263.038 E(IMPR)=67.090 E(VDW )=1475.691 E(ELEC)=-22069.161 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=23.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17420.636 grad(E)=2.794 E(BOND)=562.622 E(ANGL)=258.303 | | E(DIHE)=2262.480 E(IMPR)=68.914 E(VDW )=1473.409 E(ELEC)=-22075.180 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=23.533 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17420.871 grad(E)=2.399 E(BOND)=562.350 E(ANGL)=258.484 | | E(DIHE)=2262.548 E(IMPR)=67.629 E(VDW )=1473.684 E(ELEC)=-22074.388 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=23.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.505 grad(E)=1.847 E(BOND)=562.133 E(ANGL)=256.014 | | E(DIHE)=2262.076 E(IMPR)=66.323 E(VDW )=1471.975 E(ELEC)=-22079.811 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=23.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17434.529 grad(E)=2.600 E(BOND)=563.500 E(ANGL)=255.360 | | E(DIHE)=2261.827 E(IMPR)=68.128 E(VDW )=1471.060 E(ELEC)=-22083.192 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=23.499 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17447.307 grad(E)=3.037 E(BOND)=564.193 E(ANGL)=253.416 | | E(DIHE)=2261.636 E(IMPR)=69.193 E(VDW )=1469.394 E(ELEC)=-22093.954 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=23.462 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17447.360 grad(E)=2.848 E(BOND)=563.998 E(ANGL)=253.405 | | E(DIHE)=2261.643 E(IMPR)=68.615 E(VDW )=1469.470 E(ELEC)=-22093.303 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=23.463 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17458.147 grad(E)=2.714 E(BOND)=565.951 E(ANGL)=253.326 | | E(DIHE)=2261.254 E(IMPR)=68.526 E(VDW )=1468.602 E(ELEC)=-22104.709 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=23.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-17458.428 grad(E)=2.308 E(BOND)=565.273 E(ANGL)=253.113 | | E(DIHE)=2261.298 E(IMPR)=67.478 E(VDW )=1468.670 E(ELEC)=-22103.147 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=23.427 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17467.910 grad(E)=1.375 E(BOND)=566.507 E(ANGL)=251.816 | | E(DIHE)=2261.010 E(IMPR)=65.167 E(VDW )=1468.365 E(ELEC)=-22109.748 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=23.388 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17468.884 grad(E)=1.698 E(BOND)=568.080 E(ANGL)=251.737 | | E(DIHE)=2260.908 E(IMPR)=65.673 E(VDW )=1468.333 E(ELEC)=-22112.638 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=23.374 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17474.955 grad(E)=1.713 E(BOND)=568.246 E(ANGL)=249.860 | | E(DIHE)=2260.853 E(IMPR)=65.547 E(VDW )=1468.312 E(ELEC)=-22116.820 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=23.329 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17474.988 grad(E)=1.844 E(BOND)=568.375 E(ANGL)=249.779 | | E(DIHE)=2260.852 E(IMPR)=65.786 E(VDW )=1468.320 E(ELEC)=-22117.150 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=23.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17480.840 grad(E)=1.970 E(BOND)=567.718 E(ANGL)=248.120 | | E(DIHE)=2260.947 E(IMPR)=66.112 E(VDW )=1468.367 E(ELEC)=-22121.087 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=23.260 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17480.851 grad(E)=1.890 E(BOND)=567.698 E(ANGL)=248.156 | | E(DIHE)=2260.942 E(IMPR)=65.940 E(VDW )=1468.360 E(ELEC)=-22120.931 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=23.263 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17488.178 grad(E)=1.587 E(BOND)=565.497 E(ANGL)=247.631 | | E(DIHE)=2260.675 E(IMPR)=65.692 E(VDW )=1468.552 E(ELEC)=-22125.063 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=23.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17488.666 grad(E)=2.020 E(BOND)=565.280 E(ANGL)=247.815 | | E(DIHE)=2260.606 E(IMPR)=66.589 E(VDW )=1468.681 E(ELEC)=-22126.436 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=23.161 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17492.618 grad(E)=2.871 E(BOND)=563.756 E(ANGL)=248.659 | | E(DIHE)=2260.401 E(IMPR)=68.887 E(VDW )=1469.244 E(ELEC)=-22132.194 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=23.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17493.896 grad(E)=1.801 E(BOND)=563.782 E(ANGL)=248.122 | | E(DIHE)=2260.459 E(IMPR)=66.358 E(VDW )=1468.997 E(ELEC)=-22130.293 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=23.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17498.692 grad(E)=1.245 E(BOND)=562.606 E(ANGL)=248.029 | | E(DIHE)=2260.487 E(IMPR)=65.363 E(VDW )=1469.451 E(ELEC)=-22133.250 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=23.045 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17498.808 grad(E)=1.433 E(BOND)=562.592 E(ANGL)=248.117 | | E(DIHE)=2260.499 E(IMPR)=65.603 E(VDW )=1469.551 E(ELEC)=-22133.785 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=23.037 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17502.424 grad(E)=1.417 E(BOND)=561.761 E(ANGL)=247.820 | | E(DIHE)=2260.390 E(IMPR)=65.210 E(VDW )=1469.823 E(ELEC)=-22136.056 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=23.007 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17502.526 grad(E)=1.673 E(BOND)=561.716 E(ANGL)=247.842 | | E(DIHE)=2260.373 E(IMPR)=65.527 E(VDW )=1469.889 E(ELEC)=-22136.504 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=23.001 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17506.627 grad(E)=1.471 E(BOND)=561.349 E(ANGL)=247.333 | | E(DIHE)=2260.313 E(IMPR)=65.248 E(VDW )=1470.249 E(ELEC)=-22139.786 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=22.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17506.671 grad(E)=1.629 E(BOND)=561.380 E(ANGL)=247.324 | | E(DIHE)=2260.310 E(IMPR)=65.504 E(VDW )=1470.300 E(ELEC)=-22140.161 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=22.967 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17512.309 grad(E)=1.097 E(BOND)=561.619 E(ANGL)=246.954 | | E(DIHE)=2260.292 E(IMPR)=64.449 E(VDW )=1470.659 E(ELEC)=-22144.957 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=22.929 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-17513.657 grad(E)=1.482 E(BOND)=562.790 E(ANGL)=247.373 | | E(DIHE)=2260.311 E(IMPR)=64.798 E(VDW )=1471.067 E(ELEC)=-22148.690 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=22.906 | | 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= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-17517.420 grad(E)=2.306 E(BOND)=565.191 E(ANGL)=247.191 | | E(DIHE)=2260.331 E(IMPR)=67.003 E(VDW )=1472.317 E(ELEC)=-22158.032 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=22.803 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17517.936 grad(E)=1.670 E(BOND)=564.279 E(ANGL)=247.045 | | E(DIHE)=2260.315 E(IMPR)=65.500 E(VDW )=1471.954 E(ELEC)=-22155.631 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=22.827 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17522.539 grad(E)=1.276 E(BOND)=565.970 E(ANGL)=246.776 | | E(DIHE)=2260.327 E(IMPR)=65.438 E(VDW )=1473.017 E(ELEC)=-22162.545 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=22.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17522.565 grad(E)=1.373 E(BOND)=566.205 E(ANGL)=246.812 | | E(DIHE)=2260.331 E(IMPR)=65.607 E(VDW )=1473.114 E(ELEC)=-22163.103 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=22.723 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17526.360 grad(E)=1.201 E(BOND)=566.370 E(ANGL)=246.224 | | E(DIHE)=2260.382 E(IMPR)=65.285 E(VDW )=1474.213 E(ELEC)=-22167.190 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=22.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17526.557 grad(E)=1.492 E(BOND)=566.630 E(ANGL)=246.198 | | E(DIHE)=2260.405 E(IMPR)=65.681 E(VDW )=1474.552 E(ELEC)=-22168.351 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=22.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17529.626 grad(E)=1.680 E(BOND)=567.412 E(ANGL)=245.706 | | E(DIHE)=2260.342 E(IMPR)=65.469 E(VDW )=1476.398 E(ELEC)=-22173.195 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=22.585 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17529.799 grad(E)=1.335 E(BOND)=567.104 E(ANGL)=245.702 | | E(DIHE)=2260.351 E(IMPR)=65.044 E(VDW )=1476.034 E(ELEC)=-22172.289 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=22.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17532.914 grad(E)=1.043 E(BOND)=567.387 E(ANGL)=245.154 | | E(DIHE)=2260.198 E(IMPR)=64.562 E(VDW )=1477.481 E(ELEC)=-22175.907 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=22.555 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17533.048 grad(E)=1.264 E(BOND)=567.606 E(ANGL)=245.104 | | E(DIHE)=2260.167 E(IMPR)=64.832 E(VDW )=1477.866 E(ELEC)=-22176.826 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=22.546 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17535.833 grad(E)=1.568 E(BOND)=567.642 E(ANGL)=244.489 | | E(DIHE)=2260.172 E(IMPR)=65.029 E(VDW )=1479.860 E(ELEC)=-22181.142 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=22.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17535.838 grad(E)=1.503 E(BOND)=567.617 E(ANGL)=244.498 | | E(DIHE)=2260.171 E(IMPR)=64.945 E(VDW )=1479.776 E(ELEC)=-22180.967 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=22.476 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17538.972 grad(E)=1.117 E(BOND)=567.215 E(ANGL)=244.074 | | E(DIHE)=2260.112 E(IMPR)=64.520 E(VDW )=1481.812 E(ELEC)=-22184.726 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=22.394 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17539.020 grad(E)=1.257 E(BOND)=567.238 E(ANGL)=244.069 | | E(DIHE)=2260.106 E(IMPR)=64.702 E(VDW )=1482.108 E(ELEC)=-22185.252 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=22.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17542.062 grad(E)=0.910 E(BOND)=565.835 E(ANGL)=243.481 | | E(DIHE)=2259.871 E(IMPR)=64.547 E(VDW )=1483.905 E(ELEC)=-22187.630 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=22.329 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17542.548 grad(E)=1.241 E(BOND)=565.404 E(ANGL)=243.374 | | E(DIHE)=2259.746 E(IMPR)=65.060 E(VDW )=1485.007 E(ELEC)=-22189.028 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=22.299 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17543.402 grad(E)=2.133 E(BOND)=564.266 E(ANGL)=243.033 | | E(DIHE)=2259.746 E(IMPR)=66.316 E(VDW )=1488.041 E(ELEC)=-22192.687 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=22.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17544.512 grad(E)=1.096 E(BOND)=564.513 E(ANGL)=243.020 | | E(DIHE)=2259.739 E(IMPR)=64.744 E(VDW )=1486.713 E(ELEC)=-22191.121 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=22.301 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17546.520 grad(E)=0.751 E(BOND)=563.991 E(ANGL)=242.715 | | E(DIHE)=2259.767 E(IMPR)=64.220 E(VDW )=1488.038 E(ELEC)=-22193.189 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=22.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17546.732 grad(E)=0.970 E(BOND)=563.937 E(ANGL)=242.709 | | E(DIHE)=2259.785 E(IMPR)=64.334 E(VDW )=1488.645 E(ELEC)=-22194.110 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=22.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17548.575 grad(E)=0.999 E(BOND)=564.157 E(ANGL)=242.324 | | E(DIHE)=2259.820 E(IMPR)=64.361 E(VDW )=1490.097 E(ELEC)=-22197.400 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=22.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17548.582 grad(E)=1.064 E(BOND)=564.195 E(ANGL)=242.314 | | E(DIHE)=2259.823 E(IMPR)=64.437 E(VDW )=1490.197 E(ELEC)=-22197.621 | | E(HARM)=0.000 E(CDIH)=5.609 E(NCS )=0.000 E(NOE )=22.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17550.689 grad(E)=0.924 E(BOND)=564.740 E(ANGL)=241.614 | | E(DIHE)=2259.884 E(IMPR)=64.427 E(VDW )=1491.813 E(ELEC)=-22201.330 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=22.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17550.730 grad(E)=1.059 E(BOND)=564.891 E(ANGL)=241.545 | | E(DIHE)=2259.896 E(IMPR)=64.603 E(VDW )=1492.080 E(ELEC)=-22201.924 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=22.573 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17553.221 grad(E)=0.844 E(BOND)=565.496 E(ANGL)=240.497 | | E(DIHE)=2259.980 E(IMPR)=64.536 E(VDW )=1494.004 E(ELEC)=-22205.982 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=22.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17553.297 grad(E)=0.995 E(BOND)=565.734 E(ANGL)=240.359 | | E(DIHE)=2260.001 E(IMPR)=64.749 E(VDW )=1494.418 E(ELEC)=-22206.825 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=22.708 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17555.193 grad(E)=1.360 E(BOND)=566.207 E(ANGL)=239.545 | | E(DIHE)=2259.947 E(IMPR)=65.260 E(VDW )=1496.366 E(ELEC)=-22210.830 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=22.851 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17555.245 grad(E)=1.161 E(BOND)=566.066 E(ANGL)=239.612 | | E(DIHE)=2259.953 E(IMPR)=65.007 E(VDW )=1496.085 E(ELEC)=-22210.270 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=22.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17556.592 grad(E)=1.262 E(BOND)=566.697 E(ANGL)=239.445 | | E(DIHE)=2259.883 E(IMPR)=65.219 E(VDW )=1497.759 E(ELEC)=-22213.951 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=22.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17556.734 grad(E)=0.925 E(BOND)=566.465 E(ANGL)=239.435 | | E(DIHE)=2259.897 E(IMPR)=64.857 E(VDW )=1497.354 E(ELEC)=-22213.083 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=22.933 | | 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= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-17558.202 grad(E)=0.674 E(BOND)=566.508 E(ANGL)=239.440 | | E(DIHE)=2259.870 E(IMPR)=64.478 E(VDW )=1498.270 E(ELEC)=-22215.150 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=22.994 | | 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= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-17558.852 grad(E)=0.981 E(BOND)=566.898 E(ANGL)=239.646 | | E(DIHE)=2259.845 E(IMPR)=64.581 E(VDW )=1499.445 E(ELEC)=-22217.711 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=23.071 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17560.133 grad(E)=1.478 E(BOND)=567.333 E(ANGL)=239.917 | | E(DIHE)=2259.739 E(IMPR)=64.904 E(VDW )=1501.465 E(ELEC)=-22222.074 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=23.196 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17560.370 grad(E)=1.022 E(BOND)=567.105 E(ANGL)=239.772 | | E(DIHE)=2259.766 E(IMPR)=64.406 E(VDW )=1500.879 E(ELEC)=-22220.839 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=23.160 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17562.189 grad(E)=0.744 E(BOND)=567.036 E(ANGL)=239.625 | | E(DIHE)=2259.654 E(IMPR)=64.118 E(VDW )=1502.300 E(ELEC)=-22223.554 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=23.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17562.264 grad(E)=0.893 E(BOND)=567.113 E(ANGL)=239.655 | | E(DIHE)=2259.629 E(IMPR)=64.244 E(VDW )=1502.664 E(ELEC)=-22224.224 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=23.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17563.669 grad(E)=0.997 E(BOND)=566.506 E(ANGL)=239.274 | | E(DIHE)=2259.572 E(IMPR)=64.485 E(VDW )=1504.057 E(ELEC)=-22226.259 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=23.295 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17563.670 grad(E)=0.969 E(BOND)=566.515 E(ANGL)=239.279 | | E(DIHE)=2259.573 E(IMPR)=64.453 E(VDW )=1504.017 E(ELEC)=-22226.203 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=23.293 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17565.204 grad(E)=0.694 E(BOND)=565.938 E(ANGL)=238.962 | | E(DIHE)=2259.627 E(IMPR)=64.303 E(VDW )=1505.488 E(ELEC)=-22228.215 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=23.289 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17565.216 grad(E)=0.757 E(BOND)=565.917 E(ANGL)=238.953 | | E(DIHE)=2259.634 E(IMPR)=64.364 E(VDW )=1505.638 E(ELEC)=-22228.415 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=23.288 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17566.511 grad(E)=0.585 E(BOND)=565.720 E(ANGL)=238.965 | | E(DIHE)=2259.588 E(IMPR)=64.214 E(VDW )=1506.777 E(ELEC)=-22230.432 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=23.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17566.720 grad(E)=0.817 E(BOND)=565.772 E(ANGL)=239.081 | | E(DIHE)=2259.566 E(IMPR)=64.380 E(VDW )=1507.469 E(ELEC)=-22231.628 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=23.186 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17567.581 grad(E)=1.250 E(BOND)=566.040 E(ANGL)=239.209 | | E(DIHE)=2259.500 E(IMPR)=64.861 E(VDW )=1509.399 E(ELEC)=-22235.160 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=23.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17567.774 grad(E)=0.841 E(BOND)=565.875 E(ANGL)=239.119 | | E(DIHE)=2259.518 E(IMPR)=64.418 E(VDW )=1508.813 E(ELEC)=-22234.104 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=23.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17568.988 grad(E)=0.713 E(BOND)=565.884 E(ANGL)=238.913 | | E(DIHE)=2259.523 E(IMPR)=64.384 E(VDW )=1510.344 E(ELEC)=-22236.553 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=22.973 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17569.017 grad(E)=0.828 E(BOND)=565.928 E(ANGL)=238.904 | | E(DIHE)=2259.526 E(IMPR)=64.488 E(VDW )=1510.624 E(ELEC)=-22236.994 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=22.954 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17570.324 grad(E)=0.818 E(BOND)=565.891 E(ANGL)=238.628 | | E(DIHE)=2259.562 E(IMPR)=64.280 E(VDW )=1512.537 E(ELEC)=-22239.626 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=22.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17570.335 grad(E)=0.895 E(BOND)=565.913 E(ANGL)=238.619 | | E(DIHE)=2259.567 E(IMPR)=64.328 E(VDW )=1512.729 E(ELEC)=-22239.887 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=22.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17571.282 grad(E)=1.089 E(BOND)=566.260 E(ANGL)=238.607 | | E(DIHE)=2259.528 E(IMPR)=64.330 E(VDW )=1514.854 E(ELEC)=-22243.127 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=22.704 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17571.363 grad(E)=0.828 E(BOND)=566.139 E(ANGL)=238.577 | | E(DIHE)=2259.535 E(IMPR)=64.128 E(VDW )=1514.382 E(ELEC)=-22242.418 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=22.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17572.542 grad(E)=0.578 E(BOND)=566.656 E(ANGL)=238.694 | | E(DIHE)=2259.467 E(IMPR)=63.869 E(VDW )=1515.666 E(ELEC)=-22245.090 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=22.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17572.693 grad(E)=0.764 E(BOND)=567.045 E(ANGL)=238.831 | | E(DIHE)=2259.436 E(IMPR)=63.959 E(VDW )=1516.330 E(ELEC)=-22246.445 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=22.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17573.673 grad(E)=0.933 E(BOND)=567.963 E(ANGL)=239.036 | | E(DIHE)=2259.463 E(IMPR)=63.942 E(VDW )=1517.986 E(ELEC)=-22250.094 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=22.536 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17573.690 grad(E)=0.820 E(BOND)=567.833 E(ANGL)=238.997 | | E(DIHE)=2259.459 E(IMPR)=63.856 E(VDW )=1517.791 E(ELEC)=-22249.670 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=22.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17574.919 grad(E)=0.584 E(BOND)=568.443 E(ANGL)=239.088 | | E(DIHE)=2259.465 E(IMPR)=63.455 E(VDW )=1519.248 E(ELEC)=-22252.582 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=22.495 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17574.989 grad(E)=0.719 E(BOND)=568.718 E(ANGL)=239.169 | | E(DIHE)=2259.470 E(IMPR)=63.477 E(VDW )=1519.698 E(ELEC)=-22253.463 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=22.480 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17576.117 grad(E)=0.757 E(BOND)=568.715 E(ANGL)=238.953 | | E(DIHE)=2259.258 E(IMPR)=63.597 E(VDW )=1521.083 E(ELEC)=-22255.654 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=22.467 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17576.137 grad(E)=0.865 E(BOND)=568.747 E(ANGL)=238.943 | | E(DIHE)=2259.227 E(IMPR)=63.705 E(VDW )=1521.299 E(ELEC)=-22255.988 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=22.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17577.215 grad(E)=0.851 E(BOND)=568.691 E(ANGL)=238.724 | | E(DIHE)=2258.995 E(IMPR)=63.954 E(VDW )=1522.854 E(ELEC)=-22258.424 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=22.482 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17577.219 grad(E)=0.801 E(BOND)=568.682 E(ANGL)=238.728 | | E(DIHE)=2259.008 E(IMPR)=63.899 E(VDW )=1522.762 E(ELEC)=-22258.284 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=22.481 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17578.389 grad(E)=0.560 E(BOND)=568.592 E(ANGL)=238.535 | | E(DIHE)=2259.084 E(IMPR)=63.847 E(VDW )=1524.081 E(ELEC)=-22260.585 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=22.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17578.473 grad(E)=0.703 E(BOND)=568.644 E(ANGL)=238.520 | | E(DIHE)=2259.114 E(IMPR)=64.002 E(VDW )=1524.549 E(ELEC)=-22261.385 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=22.536 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17579.545 grad(E)=0.648 E(BOND)=568.480 E(ANGL)=238.844 | | E(DIHE)=2259.077 E(IMPR)=63.913 E(VDW )=1525.986 E(ELEC)=-22263.974 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=22.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17579.559 grad(E)=0.727 E(BOND)=568.493 E(ANGL)=238.910 | | E(DIHE)=2259.074 E(IMPR)=63.963 E(VDW )=1526.179 E(ELEC)=-22264.315 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=22.604 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17580.040 grad(E)=1.203 E(BOND)=568.153 E(ANGL)=239.468 | | E(DIHE)=2258.861 E(IMPR)=64.177 E(VDW )=1527.974 E(ELEC)=-22266.844 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=22.670 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17580.257 grad(E)=0.727 E(BOND)=568.216 E(ANGL)=239.232 | | E(DIHE)=2258.935 E(IMPR)=63.817 E(VDW )=1527.325 E(ELEC)=-22265.940 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=22.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17581.135 grad(E)=0.555 E(BOND)=567.820 E(ANGL)=239.436 | | E(DIHE)=2258.784 E(IMPR)=63.510 E(VDW )=1528.456 E(ELEC)=-22267.324 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=22.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17581.198 grad(E)=0.703 E(BOND)=567.748 E(ANGL)=239.551 | | E(DIHE)=2258.733 E(IMPR)=63.526 E(VDW )=1528.855 E(ELEC)=-22267.806 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=22.696 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17581.907 grad(E)=0.840 E(BOND)=567.571 E(ANGL)=239.548 | | E(DIHE)=2258.656 E(IMPR)=63.508 E(VDW )=1530.271 E(ELEC)=-22269.711 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=22.737 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17581.933 grad(E)=0.699 E(BOND)=567.576 E(ANGL)=239.533 | | E(DIHE)=2258.668 E(IMPR)=63.415 E(VDW )=1530.044 E(ELEC)=-22269.409 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=22.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17582.939 grad(E)=0.484 E(BOND)=567.630 E(ANGL)=239.327 | | E(DIHE)=2258.648 E(IMPR)=63.379 E(VDW )=1531.232 E(ELEC)=-22271.438 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=22.763 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17583.098 grad(E)=0.650 E(BOND)=567.812 E(ANGL)=239.298 | | E(DIHE)=2258.640 E(IMPR)=63.525 E(VDW )=1531.941 E(ELEC)=-22272.627 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=22.783 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17583.897 grad(E)=0.980 E(BOND)=568.111 E(ANGL)=239.473 | | E(DIHE)=2258.573 E(IMPR)=63.780 E(VDW )=1533.791 E(ELEC)=-22275.959 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=22.833 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17583.930 grad(E)=0.811 E(BOND)=568.030 E(ANGL)=239.422 | | E(DIHE)=2258.583 E(IMPR)=63.631 E(VDW )=1533.480 E(ELEC)=-22275.406 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=22.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17584.863 grad(E)=0.558 E(BOND)=568.343 E(ANGL)=239.567 | | E(DIHE)=2258.493 E(IMPR)=63.561 E(VDW )=1535.075 E(ELEC)=-22278.252 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=22.869 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17584.877 grad(E)=0.625 E(BOND)=568.415 E(ANGL)=239.606 | | E(DIHE)=2258.482 E(IMPR)=63.614 E(VDW )=1535.299 E(ELEC)=-22278.646 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=22.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17585.696 grad(E)=0.457 E(BOND)=568.483 E(ANGL)=239.455 | | E(DIHE)=2258.391 E(IMPR)=63.655 E(VDW )=1536.289 E(ELEC)=-22280.362 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=22.914 | | 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= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-17585.925 grad(E)=0.657 E(BOND)=568.692 E(ANGL)=239.423 | | E(DIHE)=2258.317 E(IMPR)=63.903 E(VDW )=1537.171 E(ELEC)=-22281.863 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=22.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17586.475 grad(E)=1.031 E(BOND)=569.100 E(ANGL)=239.240 | | E(DIHE)=2258.253 E(IMPR)=64.374 E(VDW )=1538.894 E(ELEC)=-22284.875 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=23.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17586.635 grad(E)=0.669 E(BOND)=568.902 E(ANGL)=239.257 | | E(DIHE)=2258.271 E(IMPR)=64.006 E(VDW )=1538.333 E(ELEC)=-22283.907 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=23.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17587.466 grad(E)=0.576 E(BOND)=569.095 E(ANGL)=239.286 | | E(DIHE)=2258.150 E(IMPR)=64.060 E(VDW )=1539.420 E(ELEC)=-22286.066 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=23.124 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17587.491 grad(E)=0.681 E(BOND)=569.172 E(ANGL)=239.312 | | E(DIHE)=2258.127 E(IMPR)=64.153 E(VDW )=1539.646 E(ELEC)=-22286.508 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=23.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17588.302 grad(E)=0.754 E(BOND)=569.493 E(ANGL)=239.610 | | E(DIHE)=2257.983 E(IMPR)=64.082 E(VDW )=1540.981 E(ELEC)=-22289.184 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=23.262 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17588.304 grad(E)=0.716 E(BOND)=569.467 E(ANGL)=239.589 | | E(DIHE)=2257.989 E(IMPR)=64.060 E(VDW )=1540.913 E(ELEC)=-22289.049 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=23.256 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17589.000 grad(E)=0.777 E(BOND)=569.655 E(ANGL)=239.805 | | E(DIHE)=2257.982 E(IMPR)=63.922 E(VDW )=1542.112 E(ELEC)=-22291.313 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=23.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17589.014 grad(E)=0.674 E(BOND)=569.613 E(ANGL)=239.766 | | E(DIHE)=2257.982 E(IMPR)=63.872 E(VDW )=1541.959 E(ELEC)=-22291.030 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=23.332 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17589.771 grad(E)=0.518 E(BOND)=569.471 E(ANGL)=239.743 | | E(DIHE)=2258.031 E(IMPR)=63.669 E(VDW )=1542.895 E(ELEC)=-22292.458 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=23.374 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17589.805 grad(E)=0.627 E(BOND)=569.475 E(ANGL)=239.763 | | E(DIHE)=2258.045 E(IMPR)=63.707 E(VDW )=1543.141 E(ELEC)=-22292.826 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=23.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17590.366 grad(E)=0.735 E(BOND)=569.071 E(ANGL)=239.745 | | E(DIHE)=2258.100 E(IMPR)=63.775 E(VDW )=1544.163 E(ELEC)=-22294.131 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=23.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17590.381 grad(E)=0.629 E(BOND)=569.110 E(ANGL)=239.736 | | E(DIHE)=2258.092 E(IMPR)=63.704 E(VDW )=1544.019 E(ELEC)=-22293.949 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=23.401 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17591.090 grad(E)=0.455 E(BOND)=568.705 E(ANGL)=239.815 | | E(DIHE)=2258.119 E(IMPR)=63.596 E(VDW )=1544.934 E(ELEC)=-22295.178 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=23.397 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17591.130 grad(E)=0.559 E(BOND)=568.633 E(ANGL)=239.865 | | E(DIHE)=2258.129 E(IMPR)=63.654 E(VDW )=1545.209 E(ELEC)=-22295.542 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=23.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17591.872 grad(E)=0.470 E(BOND)=568.566 E(ANGL)=239.892 | | E(DIHE)=2258.082 E(IMPR)=63.688 E(VDW )=1546.147 E(ELEC)=-22297.191 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=23.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17591.944 grad(E)=0.617 E(BOND)=568.609 E(ANGL)=239.950 | | E(DIHE)=2258.064 E(IMPR)=63.814 E(VDW )=1546.548 E(ELEC)=-22297.885 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=23.348 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17592.460 grad(E)=0.898 E(BOND)=568.846 E(ANGL)=239.824 | | E(DIHE)=2257.934 E(IMPR)=64.206 E(VDW )=1547.954 E(ELEC)=-22300.169 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=23.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17592.540 grad(E)=0.639 E(BOND)=568.744 E(ANGL)=239.832 | | E(DIHE)=2257.967 E(IMPR)=63.955 E(VDW )=1547.574 E(ELEC)=-22299.559 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=23.288 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17593.250 grad(E)=0.513 E(BOND)=568.878 E(ANGL)=239.602 | | E(DIHE)=2257.909 E(IMPR)=63.996 E(VDW )=1548.623 E(ELEC)=-22301.152 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=23.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17593.277 grad(E)=0.613 E(BOND)=568.948 E(ANGL)=239.572 | | E(DIHE)=2257.896 E(IMPR)=64.078 E(VDW )=1548.876 E(ELEC)=-22301.530 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=23.196 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17593.910 grad(E)=0.664 E(BOND)=569.140 E(ANGL)=239.438 | | E(DIHE)=2257.759 E(IMPR)=64.179 E(VDW )=1550.112 E(ELEC)=-22303.343 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=23.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17593.912 grad(E)=0.632 E(BOND)=569.124 E(ANGL)=239.440 | | E(DIHE)=2257.765 E(IMPR)=64.154 E(VDW )=1550.051 E(ELEC)=-22303.255 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=23.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17594.592 grad(E)=0.563 E(BOND)=569.411 E(ANGL)=239.468 | | E(DIHE)=2257.637 E(IMPR)=64.047 E(VDW )=1551.212 E(ELEC)=-22305.109 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=23.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17594.596 grad(E)=0.604 E(BOND)=569.446 E(ANGL)=239.478 | | E(DIHE)=2257.628 E(IMPR)=64.066 E(VDW )=1551.304 E(ELEC)=-22305.254 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=23.037 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17595.163 grad(E)=0.636 E(BOND)=569.941 E(ANGL)=239.587 | | E(DIHE)=2257.431 E(IMPR)=64.029 E(VDW )=1552.480 E(ELEC)=-22307.294 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=22.978 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17595.165 grad(E)=0.602 E(BOND)=569.907 E(ANGL)=239.576 | | E(DIHE)=2257.442 E(IMPR)=64.012 E(VDW )=1552.416 E(ELEC)=-22307.183 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=22.981 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17595.592 grad(E)=0.725 E(BOND)=570.336 E(ANGL)=239.620 | | E(DIHE)=2257.297 E(IMPR)=64.157 E(VDW )=1553.443 E(ELEC)=-22309.041 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=22.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17595.620 grad(E)=0.571 E(BOND)=570.229 E(ANGL)=239.599 | | E(DIHE)=2257.325 E(IMPR)=64.051 E(VDW )=1553.235 E(ELEC)=-22308.668 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=22.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17596.197 grad(E)=0.383 E(BOND)=570.340 E(ANGL)=239.483 | | E(DIHE)=2257.359 E(IMPR)=63.864 E(VDW )=1553.953 E(ELEC)=-22309.777 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=22.931 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17596.309 grad(E)=0.499 E(BOND)=570.508 E(ANGL)=239.459 | | E(DIHE)=2257.386 E(IMPR)=63.855 E(VDW )=1554.447 E(ELEC)=-22310.527 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=22.920 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17596.948 grad(E)=0.460 E(BOND)=570.297 E(ANGL)=239.155 | | E(DIHE)=2257.407 E(IMPR)=63.827 E(VDW )=1555.257 E(ELEC)=-22311.497 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=22.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17596.995 grad(E)=0.586 E(BOND)=570.282 E(ANGL)=239.087 | | E(DIHE)=2257.417 E(IMPR)=63.888 E(VDW )=1555.548 E(ELEC)=-22311.838 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=22.915 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17597.394 grad(E)=0.823 E(BOND)=570.098 E(ANGL)=239.039 | | E(DIHE)=2257.346 E(IMPR)=63.996 E(VDW )=1556.605 E(ELEC)=-22313.125 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=22.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17597.478 grad(E)=0.557 E(BOND)=570.116 E(ANGL)=239.029 | | E(DIHE)=2257.366 E(IMPR)=63.829 E(VDW )=1556.290 E(ELEC)=-22312.748 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=22.920 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17598.021 grad(E)=0.427 E(BOND)=569.961 E(ANGL)=239.104 | | E(DIHE)=2257.330 E(IMPR)=63.735 E(VDW )=1556.903 E(ELEC)=-22313.666 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=22.932 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17598.087 grad(E)=0.553 E(BOND)=569.949 E(ANGL)=239.182 | | E(DIHE)=2257.315 E(IMPR)=63.775 E(VDW )=1557.207 E(ELEC)=-22314.112 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=22.939 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17598.451 grad(E)=0.769 E(BOND)=569.827 E(ANGL)=239.514 | | E(DIHE)=2257.235 E(IMPR)=63.793 E(VDW )=1557.992 E(ELEC)=-22315.413 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=22.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17598.521 grad(E)=0.534 E(BOND)=569.830 E(ANGL)=239.400 | | E(DIHE)=2257.256 E(IMPR)=63.671 E(VDW )=1557.765 E(ELEC)=-22315.042 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=22.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17599.015 grad(E)=0.430 E(BOND)=569.650 E(ANGL)=239.440 | | E(DIHE)=2257.187 E(IMPR)=63.583 E(VDW )=1558.198 E(ELEC)=-22315.740 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=23.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17599.039 grad(E)=0.522 E(BOND)=569.632 E(ANGL)=239.471 | | E(DIHE)=2257.169 E(IMPR)=63.614 E(VDW )=1558.319 E(ELEC)=-22315.932 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=23.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17599.406 grad(E)=0.641 E(BOND)=569.561 E(ANGL)=239.384 | | E(DIHE)=2257.052 E(IMPR)=63.673 E(VDW )=1558.731 E(ELEC)=-22316.623 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=23.055 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17599.424 grad(E)=0.528 E(BOND)=569.557 E(ANGL)=239.388 | | E(DIHE)=2257.072 E(IMPR)=63.610 E(VDW )=1558.656 E(ELEC)=-22316.501 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=23.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17599.845 grad(E)=0.493 E(BOND)=569.578 E(ANGL)=239.216 | | E(DIHE)=2257.066 E(IMPR)=63.622 E(VDW )=1558.915 E(ELEC)=-22317.105 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=23.076 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17599.848 grad(E)=0.538 E(BOND)=569.588 E(ANGL)=239.204 | | E(DIHE)=2257.066 E(IMPR)=63.647 E(VDW )=1558.941 E(ELEC)=-22317.165 | | E(HARM)=0.000 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=23.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17600.328 grad(E)=0.457 E(BOND)=569.821 E(ANGL)=239.066 | | E(DIHE)=2257.160 E(IMPR)=63.514 E(VDW )=1559.238 E(ELEC)=-22318.015 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=23.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17600.337 grad(E)=0.514 E(BOND)=569.874 E(ANGL)=239.056 | | E(DIHE)=2257.175 E(IMPR)=63.527 E(VDW )=1559.285 E(ELEC)=-22318.145 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=23.107 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17600.736 grad(E)=0.598 E(BOND)=570.230 E(ANGL)=239.112 | | E(DIHE)=2257.205 E(IMPR)=63.476 E(VDW )=1559.600 E(ELEC)=-22319.236 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=23.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17600.739 grad(E)=0.554 E(BOND)=570.196 E(ANGL)=239.104 | | E(DIHE)=2257.202 E(IMPR)=63.459 E(VDW )=1559.575 E(ELEC)=-22319.152 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=23.120 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17601.227 grad(E)=0.417 E(BOND)=570.490 E(ANGL)=239.074 | | E(DIHE)=2257.216 E(IMPR)=63.377 E(VDW )=1559.883 E(ELEC)=-22320.143 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=23.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17601.250 grad(E)=0.500 E(BOND)=570.599 E(ANGL)=239.084 | | E(DIHE)=2257.221 E(IMPR)=63.410 E(VDW )=1559.967 E(ELEC)=-22320.407 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=23.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17601.726 grad(E)=0.433 E(BOND)=570.697 E(ANGL)=238.851 | | E(DIHE)=2257.243 E(IMPR)=63.428 E(VDW )=1560.255 E(ELEC)=-22321.093 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=23.113 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17601.754 grad(E)=0.528 E(BOND)=570.758 E(ANGL)=238.800 | | E(DIHE)=2257.250 E(IMPR)=63.495 E(VDW )=1560.347 E(ELEC)=-22321.304 | | E(HARM)=0.000 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=23.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17602.201 grad(E)=0.571 E(BOND)=570.704 E(ANGL)=238.549 | | E(DIHE)=2257.293 E(IMPR)=63.604 E(VDW )=1560.699 E(ELEC)=-22321.938 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=23.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17602.207 grad(E)=0.514 E(BOND)=570.698 E(ANGL)=238.568 | | E(DIHE)=2257.289 E(IMPR)=63.563 E(VDW )=1560.662 E(ELEC)=-22321.875 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=23.094 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17602.649 grad(E)=0.467 E(BOND)=570.582 E(ANGL)=238.562 | | E(DIHE)=2257.141 E(IMPR)=63.634 E(VDW )=1560.915 E(ELEC)=-22322.330 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=23.076 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17602.652 grad(E)=0.503 E(BOND)=570.582 E(ANGL)=238.568 | | E(DIHE)=2257.128 E(IMPR)=63.661 E(VDW )=1560.940 E(ELEC)=-22322.373 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=23.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17602.987 grad(E)=0.654 E(BOND)=570.511 E(ANGL)=238.727 | | E(DIHE)=2257.007 E(IMPR)=63.679 E(VDW )=1561.170 E(ELEC)=-22322.893 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=23.052 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17603.004 grad(E)=0.536 E(BOND)=570.509 E(ANGL)=238.688 | | E(DIHE)=2257.028 E(IMPR)=63.626 E(VDW )=1561.127 E(ELEC)=-22322.799 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=23.056 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17603.411 grad(E)=0.435 E(BOND)=570.423 E(ANGL)=238.817 | | E(DIHE)=2257.000 E(IMPR)=63.475 E(VDW )=1561.273 E(ELEC)=-22323.198 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=23.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17603.421 grad(E)=0.497 E(BOND)=570.423 E(ANGL)=238.851 | | E(DIHE)=2256.995 E(IMPR)=63.484 E(VDW )=1561.301 E(ELEC)=-22323.271 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=23.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17603.818 grad(E)=0.426 E(BOND)=570.224 E(ANGL)=238.908 | | E(DIHE)=2256.995 E(IMPR)=63.335 E(VDW )=1561.405 E(ELEC)=-22323.451 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=23.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17603.830 grad(E)=0.492 E(BOND)=570.200 E(ANGL)=238.933 | | E(DIHE)=2256.996 E(IMPR)=63.341 E(VDW )=1561.429 E(ELEC)=-22323.488 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=23.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17604.148 grad(E)=0.605 E(BOND)=569.910 E(ANGL)=238.952 | | E(DIHE)=2256.975 E(IMPR)=63.275 E(VDW )=1561.528 E(ELEC)=-22323.513 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=23.005 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17604.165 grad(E)=0.494 E(BOND)=569.946 E(ANGL)=238.939 | | E(DIHE)=2256.978 E(IMPR)=63.240 E(VDW )=1561.509 E(ELEC)=-22323.509 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=23.005 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17604.525 grad(E)=0.406 E(BOND)=569.811 E(ANGL)=238.925 | | E(DIHE)=2256.893 E(IMPR)=63.146 E(VDW )=1561.551 E(ELEC)=-22323.585 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=23.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17604.532 grad(E)=0.451 E(BOND)=569.803 E(ANGL)=238.931 | | E(DIHE)=2256.881 E(IMPR)=63.156 E(VDW )=1561.559 E(ELEC)=-22323.597 | | E(HARM)=0.000 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=23.011 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17604.875 grad(E)=0.425 E(BOND)=569.952 E(ANGL)=238.833 | | E(DIHE)=2256.894 E(IMPR)=63.119 E(VDW )=1561.545 E(ELEC)=-22323.997 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=23.009 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17604.882 grad(E)=0.477 E(BOND)=569.988 E(ANGL)=238.825 | | E(DIHE)=2256.897 E(IMPR)=63.140 E(VDW )=1561.543 E(ELEC)=-22324.061 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=23.009 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17605.264 grad(E)=0.424 E(BOND)=570.329 E(ANGL)=238.711 | | E(DIHE)=2256.968 E(IMPR)=63.094 E(VDW )=1561.492 E(ELEC)=-22324.655 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=22.991 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17605.268 grad(E)=0.461 E(BOND)=570.373 E(ANGL)=238.705 | | E(DIHE)=2256.976 E(IMPR)=63.108 E(VDW )=1561.488 E(ELEC)=-22324.716 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=22.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17605.587 grad(E)=0.486 E(BOND)=570.612 E(ANGL)=238.650 | | E(DIHE)=2257.000 E(IMPR)=63.151 E(VDW )=1561.346 E(ELEC)=-22325.063 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=22.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17605.587 grad(E)=0.482 E(BOND)=570.609 E(ANGL)=238.650 | | E(DIHE)=2257.000 E(IMPR)=63.149 E(VDW )=1561.348 E(ELEC)=-22325.059 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=22.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17605.900 grad(E)=0.490 E(BOND)=570.680 E(ANGL)=238.605 | | E(DIHE)=2256.987 E(IMPR)=63.145 E(VDW )=1561.193 E(ELEC)=-22325.139 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=22.929 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17605.900 grad(E)=0.482 E(BOND)=570.677 E(ANGL)=238.605 | | E(DIHE)=2256.987 E(IMPR)=63.142 E(VDW )=1561.196 E(ELEC)=-22325.137 | | E(HARM)=0.000 E(CDIH)=5.701 E(NCS )=0.000 E(NOE )=22.929 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17606.218 grad(E)=0.453 E(BOND)=570.722 E(ANGL)=238.573 | | E(DIHE)=2256.945 E(IMPR)=63.117 E(VDW )=1561.000 E(ELEC)=-22325.172 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=22.905 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17606.218 grad(E)=0.467 E(BOND)=570.726 E(ANGL)=238.573 | | E(DIHE)=2256.943 E(IMPR)=63.123 E(VDW )=1560.993 E(ELEC)=-22325.173 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=22.904 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17606.534 grad(E)=0.409 E(BOND)=570.868 E(ANGL)=238.586 | | E(DIHE)=2256.881 E(IMPR)=63.108 E(VDW )=1560.756 E(ELEC)=-22325.353 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=22.881 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17606.540 grad(E)=0.454 E(BOND)=570.903 E(ANGL)=238.595 | | E(DIHE)=2256.871 E(IMPR)=63.128 E(VDW )=1560.720 E(ELEC)=-22325.381 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=22.877 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17606.876 grad(E)=0.412 E(BOND)=571.026 E(ANGL)=238.637 | | E(DIHE)=2256.812 E(IMPR)=63.140 E(VDW )=1560.476 E(ELEC)=-22325.589 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=22.851 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17606.877 grad(E)=0.430 E(BOND)=571.034 E(ANGL)=238.642 | | E(DIHE)=2256.810 E(IMPR)=63.149 E(VDW )=1560.465 E(ELEC)=-22325.598 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=22.850 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17607.195 grad(E)=0.341 E(BOND)=570.960 E(ANGL)=238.689 | | E(DIHE)=2256.810 E(IMPR)=62.994 E(VDW )=1560.248 E(ELEC)=-22325.461 | | E(HARM)=0.000 E(CDIH)=5.734 E(NCS )=0.000 E(NOE )=22.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17607.195 grad(E)=0.357 E(BOND)=570.961 E(ANGL)=238.695 | | E(DIHE)=2256.810 E(IMPR)=62.993 E(VDW )=1560.238 E(ELEC)=-22325.454 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.697 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.247 E(NOE)= 3.049 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (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 2 ========== set-i-atoms 5 GLY HA2 set-j-atoms 6 GLU HN R= 3.422 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.122 E(NOE)= 0.739 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.761 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.181 E(NOE)= 1.640 ========== spectrum 1 restraint 40 ========== set-i-atoms 30 GLU HA set-j-atoms 31 TYR HN R= 3.349 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.139 E(NOE)= 0.961 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.096 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.116 E(NOE)= 0.676 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.719 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.109 E(NOE)= 0.592 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.605 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.155 E(NOE)= 1.207 ========== spectrum 1 restraint 148 ========== set-i-atoms 11 LYS HE1 11 LYS HE2 set-j-atoms 22 LEU HG R= 6.489 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.109 E(NOE)= 0.597 ========== spectrum 1 restraint 363 ========== set-i-atoms 42 LEU HG set-j-atoms 52 VAL HG11 52 VAL HG12 52 VAL HG13 R= 5.613 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.143 E(NOE)= 1.029 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.466 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.459 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.109 E(NOE)= 0.593 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.430 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.200 E(NOE)= 1.992 ========== spectrum 1 restraint 628 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.716 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.136 E(NOE)= 0.925 ========== spectrum 1 restraint 629 ========== set-i-atoms 77 GLU HB1 set-j-atoms 78 ASP HN R= 3.700 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.120 E(NOE)= 0.722 ========== spectrum 1 restraint 650 ========== set-i-atoms 89 ASP HB2 set-j-atoms 91 THR HN R= 4.364 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.134 E(NOE)= 0.891 ========== spectrum 1 restraint 729 ========== set-i-atoms 76 LEU HN set-j-atoms 76 LEU HG R= 4.543 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.123 E(NOE)= 0.759 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.359 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.129 E(NOE)= 0.835 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.697 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.247 E(NOE)= 3.049 ========== spectrum 1 restraint 822 ========== set-i-atoms 81 TYR HA set-j-atoms 97 TYR HE1 97 TYR HE2 R= 6.008 NOE= 0.00 (- 0.00/+ 5.90) Delta= -0.108 E(NOE)= 0.587 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 18 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 18 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 18.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.191737E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 ======================================== 76 LEU N 76 LEU CA 76 LEU C 77 GLU N Dihedral= 55.482 Energy= 0.013 C= 1.000 Equil= 28.000 Delta= -6.482 Range= 21.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 1 RMS deviation= 0.817 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.816868 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 C | 6 N ) 1.269 1.329 -0.060 0.890 250.000 ( 56 C | 57 N ) 1.264 1.329 -0.065 1.056 250.000 ( 95 CA | 95 CB ) 1.598 1.540 0.058 0.827 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187080E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 56 N | 56 CA | 56 C ) 105.967 111.140 -5.173 2.038 250.000 ( 68 CA | 68 CB | 68 CG ) 119.376 114.059 5.317 2.153 250.000 ( 76 HN | 76 N | 76 CA ) 125.186 119.237 5.950 0.539 50.000 ( 76 N | 76 CA | 76 HA ) 100.448 108.051 -7.603 0.880 50.000 ( 76 HA | 76 CA | 76 C ) 101.405 108.991 -7.587 0.877 50.000 ( 75 C | 76 N | 76 HN ) 112.709 119.249 -6.540 0.651 50.000 ( 77 C | 78 N | 78 HN ) 112.858 119.249 -6.391 0.622 50.000 ( 80 CE | 80 NZ | 80 HZ1 ) 115.855 109.469 6.385 0.621 50.000 ( 95 CB | 95 CA | 95 C ) 114.425 109.075 5.349 2.179 250.000 ( 100 N | 100 CA | 100 C ) 106.026 111.140 -5.114 1.991 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 10 RMS deviation= 1.092 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09217 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 10.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 170.807 180.000 9.193 2.574 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -172.246 180.000 -7.754 1.831 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) -174.820 180.000 -5.180 0.817 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 173.681 180.000 6.319 1.216 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -171.954 180.000 -8.046 1.972 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.360 180.000 5.640 0.969 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -174.633 180.000 -5.367 0.878 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 171.989 180.000 8.011 1.955 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -172.474 180.000 -7.526 1.725 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.289 180.000 -5.711 0.993 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 170.022 180.000 9.978 3.033 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 174.737 180.000 5.263 0.844 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -173.627 180.000 -6.373 1.237 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -171.698 180.000 -8.302 2.100 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) 172.388 180.000 7.612 1.765 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 173.726 180.000 6.274 1.199 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -173.481 180.000 -6.519 1.294 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 173.847 180.000 6.153 1.153 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -173.833 180.000 -6.167 1.159 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 173.321 180.000 6.679 1.359 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.357 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.35746 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3237 atoms have been selected out of 4914 SELRPN: 3237 atoms have been selected out of 4914 SELRPN: 3237 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4914 SELRPN: 1677 atoms have been selected out of 4914 SELRPN: 1677 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4914 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9711 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17793.003 grad(E)=2.637 E(BOND)=570.961 E(ANGL)=113.281 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1560.238 E(ELEC)=-22325.454 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.2091 ----------------------- | Etotal =17741.689 grad(E)=164.620 E(BOND)=5476.484 E(ANGL)=29981.942 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1995.659 E(ELEC)=-22000.368 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-17793.074 grad(E)=2.634 E(BOND)=570.638 E(ANGL)=113.136 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1560.175 E(ELEC)=-22324.995 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-17793.142 grad(E)=2.633 E(BOND)=570.479 E(ANGL)=113.143 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1560.129 E(ELEC)=-22324.864 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0026 ----------------------- | Etotal =-17793.466 grad(E)=2.639 E(BOND)=569.277 E(ANGL)=113.239 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1559.735 E(ELEC)=-22323.689 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0010 ----------------------- | Etotal =-17793.990 grad(E)=2.636 E(BOND)=569.468 E(ANGL)=113.489 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1559.211 E(ELEC)=-22324.128 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-17794.136 grad(E)=2.645 E(BOND)=569.838 E(ANGL)=113.748 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1558.809 E(ELEC)=-22324.502 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0013 ----------------------- | Etotal =-17793.917 grad(E)=2.726 E(BOND)=569.031 E(ANGL)=112.029 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1558.162 E(ELEC)=-22321.110 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-17794.424 grad(E)=2.644 E(BOND)=569.379 E(ANGL)=112.777 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1558.497 E(ELEC)=-22323.048 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-17794.683 grad(E)=2.634 E(BOND)=570.969 E(ANGL)=113.164 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1558.263 E(ELEC)=-22325.050 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17794.684 grad(E)=2.633 E(BOND)=570.849 E(ANGL)=113.132 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1558.278 E(ELEC)=-22324.915 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-17794.767 grad(E)=2.633 E(BOND)=570.987 E(ANGL)=113.264 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1558.164 E(ELEC)=-22325.153 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0045 ----------------------- | Etotal =-17795.187 grad(E)=2.649 E(BOND)=572.395 E(ANGL)=114.539 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1557.189 E(ELEC)=-22327.282 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-17795.605 grad(E)=2.645 E(BOND)=569.236 E(ANGL)=112.247 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1555.959 E(ELEC)=-22321.018 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-17795.605 grad(E)=2.643 E(BOND)=569.342 E(ANGL)=112.318 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1556.000 E(ELEC)=-22321.236 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-17795.870 grad(E)=2.633 E(BOND)=570.207 E(ANGL)=113.071 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1555.224 E(ELEC)=-22322.343 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-17795.871 grad(E)=2.634 E(BOND)=570.293 E(ANGL)=113.140 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1555.161 E(ELEC)=-22322.436 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-17795.942 grad(E)=2.634 E(BOND)=570.651 E(ANGL)=113.409 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1554.942 E(ELEC)=-22322.915 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-17795.959 grad(E)=2.639 E(BOND)=570.940 E(ANGL)=113.647 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1554.772 E(ELEC)=-22323.289 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0003 ----------------------- | Etotal =-17796.114 grad(E)=2.636 E(BOND)=570.852 E(ANGL)=113.522 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1554.408 E(ELEC)=-22322.867 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0010 ----------------------- | Etotal =-17796.331 grad(E)=2.639 E(BOND)=570.747 E(ANGL)=113.184 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1553.257 E(ELEC)=-22321.491 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0012 ----------------------- | Etotal =-17796.808 grad(E)=2.635 E(BOND)=569.906 E(ANGL)=112.703 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1551.909 E(ELEC)=-22319.297 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-17796.849 grad(E)=2.638 E(BOND)=569.666 E(ANGL)=112.535 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1551.408 E(ELEC)=-22318.429 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0017 ----------------------- | Etotal =-17796.405 grad(E)=2.707 E(BOND)=572.866 E(ANGL)=115.507 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1549.065 E(ELEC)=-22321.814 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-17796.996 grad(E)=2.637 E(BOND)=570.595 E(ANGL)=113.384 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1550.613 E(ELEC)=-22319.558 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-17797.073 grad(E)=2.636 E(BOND)=570.146 E(ANGL)=113.191 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1549.773 E(ELEC)=-22318.154 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-17797.085 grad(E)=2.633 E(BOND)=570.249 E(ANGL)=113.228 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1549.994 E(ELEC)=-22318.527 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-17797.152 grad(E)=2.633 E(BOND)=570.072 E(ANGL)=113.156 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1549.829 E(ELEC)=-22318.179 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0037 ----------------------- | Etotal =-17797.572 grad(E)=2.634 E(BOND)=568.563 E(ANGL)=112.542 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1548.378 E(ELEC)=-22315.027 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0031 ----------------------- | Etotal =-17797.682 grad(E)=2.639 E(BOND)=567.426 E(ANGL)=112.069 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1547.227 E(ELEC)=-22312.375 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0019 ----------------------- | Etotal =-17795.361 grad(E)=2.911 E(BOND)=582.463 E(ANGL)=124.159 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1545.431 E(ELEC)=-22335.385 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-17797.783 grad(E)=2.634 E(BOND)=569.845 E(ANGL)=113.791 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1546.903 E(ELEC)=-22316.294 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-17797.841 grad(E)=2.632 E(BOND)=569.730 E(ANGL)=113.390 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1546.783 E(ELEC)=-22315.715 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-17797.863 grad(E)=2.633 E(BOND)=569.634 E(ANGL)=112.949 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1546.649 E(ELEC)=-22315.067 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0007 ----------------------- | Etotal =-17797.974 grad(E)=2.633 E(BOND)=570.233 E(ANGL)=112.855 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1546.521 E(ELEC)=-22315.554 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0054 ----------------------- | Etotal =-17798.379 grad(E)=2.648 E(BOND)=575.193 E(ANGL)=112.226 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1545.563 E(ELEC)=-22319.332 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0008 ----------------------- | Etotal =-17798.327 grad(E)=2.693 E(BOND)=578.005 E(ANGL)=113.738 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1544.282 E(ELEC)=-22322.323 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-17798.625 grad(E)=2.641 E(BOND)=576.468 E(ANGL)=112.761 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1544.940 E(ELEC)=-22320.765 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-17798.866 grad(E)=2.636 E(BOND)=573.972 E(ANGL)=112.813 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1544.454 E(ELEC)=-22318.076 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0008 ----------------------- | Etotal =-17799.058 grad(E)=2.633 E(BOND)=569.215 E(ANGL)=112.958 | | E(DIHE)=2256.810 E(IMPR)=2.599 E(VDW )=1543.503 E(ELEC)=-22312.706 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | 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 | ------------------------------------------------------------------------------- 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 4914 X-PLOR> vector do (refx=x) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4914 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4914 SELRPN: 0 atoms have been selected out of 4914 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14742 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12634 exclusions, 4287 interactions(1-4) and 8347 GB exclusions NBONDS: found 663517 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 =-19604.506 grad(E)=2.316 E(BOND)=569.215 E(ANGL)=112.958 | | E(DIHE)=451.362 E(IMPR)=2.599 E(VDW )=1543.503 E(ELEC)=-22312.706 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19613.539 grad(E)=1.922 E(BOND)=565.212 E(ANGL)=114.291 | | E(DIHE)=451.477 E(IMPR)=2.695 E(VDW )=1541.472 E(ELEC)=-22316.274 | | E(HARM)=0.012 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=22.716 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19630.567 grad(E)=2.325 E(BOND)=561.624 E(ANGL)=125.261 | | E(DIHE)=452.025 E(IMPR)=3.243 E(VDW )=1533.360 E(ELEC)=-22331.149 | | E(HARM)=0.322 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=22.261 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19653.652 grad(E)=2.073 E(BOND)=554.329 E(ANGL)=139.871 | | E(DIHE)=452.286 E(IMPR)=4.910 E(VDW )=1523.859 E(ELEC)=-22352.504 | | E(HARM)=1.415 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=19.445 | | 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= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-19653.921 grad(E)=1.853 E(BOND)=553.212 E(ANGL)=137.989 | | E(DIHE)=452.255 E(IMPR)=4.709 E(VDW )=1524.719 E(ELEC)=-22350.433 | | E(HARM)=1.268 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=19.701 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19675.119 grad(E)=1.448 E(BOND)=550.137 E(ANGL)=142.791 | | E(DIHE)=452.671 E(IMPR)=6.656 E(VDW )=1514.327 E(ELEC)=-22364.068 | | E(HARM)=2.382 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=17.898 | | 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= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-19680.166 grad(E)=2.115 E(BOND)=553.775 E(ANGL)=149.595 | | E(DIHE)=453.069 E(IMPR)=8.613 E(VDW )=1506.895 E(ELEC)=-22374.765 | | E(HARM)=3.665 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=16.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-19689.801 grad(E)=2.749 E(BOND)=560.543 E(ANGL)=161.128 | | E(DIHE)=454.002 E(IMPR)=14.827 E(VDW )=1489.783 E(ELEC)=-22397.060 | | E(HARM)=8.007 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=14.650 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-19696.236 grad(E)=1.492 E(BOND)=550.690 E(ANGL)=155.060 | | E(DIHE)=453.605 E(IMPR)=12.164 E(VDW )=1495.997 E(ELEC)=-22388.452 | | E(HARM)=6.062 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=15.348 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19707.897 grad(E)=1.110 E(BOND)=549.068 E(ANGL)=154.749 | | E(DIHE)=453.867 E(IMPR)=14.080 E(VDW )=1491.422 E(ELEC)=-22395.628 | | E(HARM)=7.440 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=14.472 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-19710.916 grad(E)=1.590 E(BOND)=551.307 E(ANGL)=156.097 | | E(DIHE)=454.108 E(IMPR)=15.848 E(VDW )=1487.896 E(ELEC)=-22401.599 | | E(HARM)=8.801 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=13.799 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-19717.523 grad(E)=2.153 E(BOND)=554.145 E(ANGL)=159.697 | | E(DIHE)=455.013 E(IMPR)=20.039 E(VDW )=1482.867 E(ELEC)=-22417.405 | | E(HARM)=12.408 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=12.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0003 ----------------------- | Etotal =-19720.378 grad(E)=1.280 E(BOND)=549.673 E(ANGL)=157.312 | | E(DIHE)=454.680 E(IMPR)=18.463 E(VDW )=1484.502 E(ELEC)=-22411.786 | | E(HARM)=11.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=12.978 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-19729.143 grad(E)=0.981 E(BOND)=548.148 E(ANGL)=157.377 | | E(DIHE)=454.886 E(IMPR)=19.854 E(VDW )=1484.105 E(ELEC)=-22421.218 | | E(HARM)=12.528 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=12.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-19731.089 grad(E)=1.413 E(BOND)=549.848 E(ANGL)=158.493 | | E(DIHE)=455.054 E(IMPR)=20.963 E(VDW )=1483.968 E(ELEC)=-22428.221 | | E(HARM)=13.812 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=12.348 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19737.843 grad(E)=1.622 E(BOND)=550.121 E(ANGL)=159.845 | | E(DIHE)=455.579 E(IMPR)=23.193 E(VDW )=1484.574 E(ELEC)=-22443.107 | | E(HARM)=17.194 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=11.823 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-19738.905 grad(E)=1.119 E(BOND)=548.001 E(ANGL)=158.952 | | E(DIHE)=455.429 E(IMPR)=22.556 E(VDW )=1484.326 E(ELEC)=-22439.096 | | E(HARM)=16.203 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=11.950 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-19745.986 grad(E)=0.838 E(BOND)=546.608 E(ANGL)=158.207 | | E(DIHE)=455.691 E(IMPR)=23.347 E(VDW )=1484.387 E(ELEC)=-22446.527 | | E(HARM)=17.872 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=11.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-19747.786 grad(E)=1.208 E(BOND)=547.859 E(ANGL)=158.579 | | E(DIHE)=455.923 E(IMPR)=24.058 E(VDW )=1484.569 E(ELEC)=-22452.610 | | E(HARM)=19.391 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=11.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19752.800 grad(E)=1.630 E(BOND)=550.055 E(ANGL)=162.971 | | E(DIHE)=456.475 E(IMPR)=25.555 E(VDW )=1482.700 E(ELEC)=-22467.779 | | E(HARM)=23.358 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=11.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0003 ----------------------- | Etotal =-19753.975 grad(E)=1.080 E(BOND)=547.500 E(ANGL)=161.113 | | E(DIHE)=456.299 E(IMPR)=25.070 E(VDW )=1483.202 E(ELEC)=-22463.174 | | E(HARM)=22.071 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=11.331 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19760.285 grad(E)=0.867 E(BOND)=545.301 E(ANGL)=162.633 | | E(DIHE)=456.666 E(IMPR)=25.754 E(VDW )=1480.248 E(ELEC)=-22468.880 | | E(HARM)=24.409 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=11.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-19760.837 grad(E)=1.119 E(BOND)=545.519 E(ANGL)=163.706 | | E(DIHE)=456.816 E(IMPR)=26.050 E(VDW )=1479.146 E(ELEC)=-22471.130 | | E(HARM)=25.406 E(CDIH)=2.697 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-19767.217 grad(E)=1.160 E(BOND)=545.754 E(ANGL)=167.255 | | E(DIHE)=457.107 E(IMPR)=26.912 E(VDW )=1474.340 E(ELEC)=-22480.114 | | E(HARM)=28.925 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=10.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-19767.254 grad(E)=1.074 E(BOND)=545.434 E(ANGL)=166.901 | | E(DIHE)=457.085 E(IMPR)=26.846 E(VDW )=1474.661 E(ELEC)=-22479.483 | | E(HARM)=28.659 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=10.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19772.160 grad(E)=1.132 E(BOND)=545.183 E(ANGL)=168.969 | | E(DIHE)=457.703 E(IMPR)=27.659 E(VDW )=1470.759 E(ELEC)=-22486.953 | | E(HARM)=32.055 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=10.456 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-19772.288 grad(E)=0.965 E(BOND)=544.688 E(ANGL)=168.520 | | E(DIHE)=457.616 E(IMPR)=27.538 E(VDW )=1471.272 E(ELEC)=-22485.923 | | E(HARM)=31.560 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=10.485 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-19776.804 grad(E)=0.771 E(BOND)=543.484 E(ANGL)=171.271 | | E(DIHE)=457.974 E(IMPR)=28.259 E(VDW )=1469.172 E(ELEC)=-22493.208 | | E(HARM)=34.115 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=10.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-19776.882 grad(E)=0.866 E(BOND)=543.659 E(ANGL)=171.814 | | E(DIHE)=458.029 E(IMPR)=28.375 E(VDW )=1468.875 E(ELEC)=-22494.299 | | E(HARM)=34.518 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=10.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19780.372 grad(E)=0.907 E(BOND)=544.055 E(ANGL)=174.844 | | E(DIHE)=458.513 E(IMPR)=28.950 E(VDW )=1467.364 E(ELEC)=-22502.875 | | E(HARM)=36.899 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=9.704 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-19780.380 grad(E)=0.868 E(BOND)=543.942 E(ANGL)=174.673 | | E(DIHE)=458.490 E(IMPR)=28.921 E(VDW )=1467.428 E(ELEC)=-22502.488 | | E(HARM)=36.786 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=9.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19784.263 grad(E)=0.724 E(BOND)=543.550 E(ANGL)=175.027 | | E(DIHE)=458.938 E(IMPR)=29.451 E(VDW )=1466.413 E(ELEC)=-22508.378 | | E(HARM)=38.945 E(CDIH)=2.354 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-19784.297 grad(E)=0.793 E(BOND)=543.748 E(ANGL)=175.144 | | E(DIHE)=458.986 E(IMPR)=29.512 E(VDW )=1466.318 E(ELEC)=-22508.987 | | E(HARM)=39.181 E(CDIH)=2.388 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19787.699 grad(E)=0.782 E(BOND)=544.208 E(ANGL)=176.232 | | E(DIHE)=459.425 E(IMPR)=30.101 E(VDW )=1465.474 E(ELEC)=-22515.776 | | E(HARM)=41.232 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=9.186 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-19787.715 grad(E)=0.833 E(BOND)=544.383 E(ANGL)=176.364 | | E(DIHE)=459.457 E(IMPR)=30.147 E(VDW )=1465.419 E(ELEC)=-22516.265 | | E(HARM)=41.387 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=9.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-19790.571 grad(E)=0.863 E(BOND)=543.814 E(ANGL)=177.661 | | E(DIHE)=459.889 E(IMPR)=30.966 E(VDW )=1464.440 E(ELEC)=-22522.451 | | E(HARM)=43.805 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=8.950 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-19790.657 grad(E)=0.734 E(BOND)=543.576 E(ANGL)=177.357 | | E(DIHE)=459.825 E(IMPR)=30.840 E(VDW )=1464.569 E(ELEC)=-22521.550 | | E(HARM)=43.438 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=8.978 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19793.293 grad(E)=0.643 E(BOND)=542.441 E(ANGL)=178.068 | | E(DIHE)=460.169 E(IMPR)=31.385 E(VDW )=1464.254 E(ELEC)=-22525.623 | | E(HARM)=44.989 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=8.886 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-19793.378 grad(E)=0.753 E(BOND)=542.505 E(ANGL)=178.332 | | E(DIHE)=460.245 E(IMPR)=31.508 E(VDW )=1464.199 E(ELEC)=-22526.497 | | E(HARM)=45.337 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=8.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19795.827 grad(E)=0.754 E(BOND)=542.200 E(ANGL)=179.651 | | E(DIHE)=460.592 E(IMPR)=32.196 E(VDW )=1463.468 E(ELEC)=-22532.254 | | E(HARM)=47.134 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=8.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19842.962 grad(E)=0.774 E(BOND)=542.200 E(ANGL)=179.651 | | E(DIHE)=460.592 E(IMPR)=32.196 E(VDW )=1463.468 E(ELEC)=-22532.254 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=8.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0011 ----------------------- | Etotal =-19837.856 grad(E)=2.339 E(BOND)=548.768 E(ANGL)=177.674 | | E(DIHE)=460.550 E(IMPR)=32.644 E(VDW )=1462.246 E(ELEC)=-22532.070 | | E(HARM)=0.086 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=8.833 | | 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= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-19844.608 grad(E)=0.585 E(BOND)=542.095 E(ANGL)=178.591 | | E(DIHE)=460.573 E(IMPR)=32.334 E(VDW )=1463.052 E(ELEC)=-22532.194 | | E(HARM)=0.009 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=8.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-19846.010 grad(E)=0.411 E(BOND)=542.433 E(ANGL)=177.876 | | E(DIHE)=460.608 E(IMPR)=32.548 E(VDW )=1462.707 E(ELEC)=-22533.204 | | E(HARM)=0.027 E(CDIH)=2.168 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19846.489 grad(E)=0.576 E(BOND)=543.391 E(ANGL)=177.381 | | E(DIHE)=460.644 E(IMPR)=32.773 E(VDW )=1462.367 E(ELEC)=-22534.233 | | E(HARM)=0.061 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=8.843 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-19848.597 grad(E)=0.611 E(BOND)=543.765 E(ANGL)=177.795 | | E(DIHE)=460.731 E(IMPR)=33.416 E(VDW )=1461.343 E(ELEC)=-22536.919 | | E(HARM)=0.180 E(CDIH)=2.211 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-19848.648 grad(E)=0.713 E(BOND)=544.051 E(ANGL)=177.948 | | E(DIHE)=460.748 E(IMPR)=33.538 E(VDW )=1461.165 E(ELEC)=-22537.407 | | E(HARM)=0.211 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=8.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-19851.253 grad(E)=0.572 E(BOND)=543.355 E(ANGL)=179.544 | | E(DIHE)=461.061 E(IMPR)=34.472 E(VDW )=1459.744 E(ELEC)=-22541.327 | | E(HARM)=0.489 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=8.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-19851.357 grad(E)=0.695 E(BOND)=543.438 E(ANGL)=180.064 | | E(DIHE)=461.139 E(IMPR)=34.711 E(VDW )=1459.415 E(ELEC)=-22542.283 | | E(HARM)=0.580 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=9.004 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-19854.146 grad(E)=0.645 E(BOND)=543.109 E(ANGL)=183.219 | | E(DIHE)=461.477 E(IMPR)=36.049 E(VDW )=1457.898 E(ELEC)=-22548.286 | | E(HARM)=1.169 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=9.126 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-19854.175 grad(E)=0.710 E(BOND)=543.231 E(ANGL)=183.630 | | E(DIHE)=461.515 E(IMPR)=36.204 E(VDW )=1457.739 E(ELEC)=-22548.955 | | E(HARM)=1.250 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=9.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-19856.669 grad(E)=0.782 E(BOND)=542.837 E(ANGL)=186.401 | | E(DIHE)=461.943 E(IMPR)=37.857 E(VDW )=1455.732 E(ELEC)=-22554.885 | | E(HARM)=2.209 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=9.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-19856.712 grad(E)=0.687 E(BOND)=542.689 E(ANGL)=186.027 | | E(DIHE)=461.893 E(IMPR)=37.663 E(VDW )=1455.951 E(ELEC)=-22554.209 | | E(HARM)=2.083 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=9.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-19859.350 grad(E)=0.625 E(BOND)=542.712 E(ANGL)=187.708 | | E(DIHE)=462.390 E(IMPR)=38.804 E(VDW )=1454.595 E(ELEC)=-22559.699 | | E(HARM)=3.038 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=9.132 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-19859.398 grad(E)=0.710 E(BOND)=542.915 E(ANGL)=188.040 | | E(DIHE)=462.467 E(IMPR)=38.983 E(VDW )=1454.398 E(ELEC)=-22560.541 | | E(HARM)=3.205 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=9.126 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19861.720 grad(E)=0.803 E(BOND)=543.096 E(ANGL)=189.657 | | E(DIHE)=462.879 E(IMPR)=40.380 E(VDW )=1453.206 E(ELEC)=-22566.342 | | E(HARM)=4.590 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=8.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-19861.766 grad(E)=0.699 E(BOND)=542.854 E(ANGL)=189.402 | | E(DIHE)=462.828 E(IMPR)=40.206 E(VDW )=1453.344 E(ELEC)=-22565.633 | | E(HARM)=4.404 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=8.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19864.458 grad(E)=0.643 E(BOND)=542.566 E(ANGL)=190.508 | | E(DIHE)=463.449 E(IMPR)=41.256 E(VDW )=1452.351 E(ELEC)=-22571.074 | | E(HARM)=5.746 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=8.725 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-19864.549 grad(E)=0.766 E(BOND)=542.815 E(ANGL)=190.851 | | E(DIHE)=463.587 E(IMPR)=41.495 E(VDW )=1452.148 E(ELEC)=-22572.271 | | E(HARM)=6.073 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=8.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-19867.551 grad(E)=0.691 E(BOND)=542.654 E(ANGL)=192.721 | | E(DIHE)=464.086 E(IMPR)=42.643 E(VDW )=1451.309 E(ELEC)=-22579.566 | | E(HARM)=8.009 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=8.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-19867.570 grad(E)=0.745 E(BOND)=542.762 E(ANGL)=192.933 | | E(DIHE)=464.130 E(IMPR)=42.746 E(VDW )=1451.245 E(ELEC)=-22580.194 | | E(HARM)=8.192 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=8.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-19870.065 grad(E)=0.740 E(BOND)=542.501 E(ANGL)=193.642 | | E(DIHE)=464.640 E(IMPR)=43.701 E(VDW )=1450.335 E(ELEC)=-22585.832 | | E(HARM)=10.484 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=8.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-19870.105 grad(E)=0.653 E(BOND)=542.341 E(ANGL)=193.495 | | E(DIHE)=464.582 E(IMPR)=43.590 E(VDW )=1450.428 E(ELEC)=-22585.203 | | E(HARM)=10.209 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=8.292 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-19872.313 grad(E)=0.557 E(BOND)=542.479 E(ANGL)=194.122 | | E(DIHE)=464.873 E(IMPR)=43.930 E(VDW )=1449.410 E(ELEC)=-22589.311 | | E(HARM)=11.871 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=8.218 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-19872.359 grad(E)=0.637 E(BOND)=542.712 E(ANGL)=194.287 | | E(DIHE)=464.922 E(IMPR)=43.991 E(VDW )=1449.249 E(ELEC)=-22589.993 | | E(HARM)=12.164 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=8.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19874.485 grad(E)=0.646 E(BOND)=542.726 E(ANGL)=194.547 | | E(DIHE)=465.198 E(IMPR)=44.178 E(VDW )=1447.596 E(ELEC)=-22593.215 | | E(HARM)=14.135 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=8.290 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-19874.486 grad(E)=0.636 E(BOND)=542.705 E(ANGL)=194.536 | | E(DIHE)=465.194 E(IMPR)=44.175 E(VDW )=1447.620 E(ELEC)=-22593.167 | | E(HARM)=14.104 E(CDIH)=2.058 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-19876.515 grad(E)=0.525 E(BOND)=542.283 E(ANGL)=195.379 | | E(DIHE)=465.630 E(IMPR)=44.203 E(VDW )=1446.150 E(ELEC)=-22596.445 | | E(HARM)=16.092 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=8.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19876.519 grad(E)=0.504 E(BOND)=542.249 E(ANGL)=195.325 | | E(DIHE)=465.613 E(IMPR)=44.200 E(VDW )=1446.205 E(ELEC)=-22596.315 | | E(HARM)=16.009 E(CDIH)=1.818 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19877.650 grad(E)=0.581 E(BOND)=542.017 E(ANGL)=195.806 | | E(DIHE)=465.758 E(IMPR)=44.120 E(VDW )=1445.282 E(ELEC)=-22598.218 | | E(HARM)=17.157 E(CDIH)=1.931 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-19877.663 grad(E)=0.523 E(BOND)=541.961 E(ANGL)=195.734 | | E(DIHE)=465.744 E(IMPR)=44.126 E(VDW )=1445.369 E(ELEC)=-22598.033 | | E(HARM)=17.042 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=8.484 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19878.840 grad(E)=0.417 E(BOND)=541.584 E(ANGL)=196.258 | | E(DIHE)=466.012 E(IMPR)=44.066 E(VDW )=1444.728 E(ELEC)=-22600.091 | | E(HARM)=18.035 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=8.657 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19878.841 grad(E)=0.428 E(BOND)=541.590 E(ANGL)=196.281 | | E(DIHE)=466.019 E(IMPR)=44.065 E(VDW )=1444.710 E(ELEC)=-22600.151 | | E(HARM)=18.065 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=8.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-19879.664 grad(E)=0.429 E(BOND)=541.800 E(ANGL)=196.469 | | E(DIHE)=466.187 E(IMPR)=44.081 E(VDW )=1444.660 E(ELEC)=-22602.021 | | E(HARM)=18.664 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=8.747 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-19879.666 grad(E)=0.451 E(BOND)=541.839 E(ANGL)=196.487 | | E(DIHE)=466.197 E(IMPR)=44.082 E(VDW )=1444.658 E(ELEC)=-22602.125 | | E(HARM)=18.699 E(CDIH)=1.745 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19880.698 grad(E)=0.345 E(BOND)=541.740 E(ANGL)=196.004 | | E(DIHE)=466.422 E(IMPR)=44.132 E(VDW )=1444.702 E(ELEC)=-22603.640 | | E(HARM)=19.266 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=8.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-19880.768 grad(E)=0.431 E(BOND)=541.853 E(ANGL)=195.920 | | E(DIHE)=466.500 E(IMPR)=44.155 E(VDW )=1444.724 E(ELEC)=-22604.148 | | E(HARM)=19.465 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=8.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-19881.540 grad(E)=0.493 E(BOND)=541.852 E(ANGL)=195.801 | | E(DIHE)=466.783 E(IMPR)=44.377 E(VDW )=1444.725 E(ELEC)=-22606.004 | | E(HARM)=20.155 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=8.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-19881.583 grad(E)=0.397 E(BOND)=541.732 E(ANGL)=195.785 | | E(DIHE)=466.729 E(IMPR)=44.332 E(VDW )=1444.720 E(ELEC)=-22605.658 | | E(HARM)=20.021 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=8.960 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-19882.331 grad(E)=0.361 E(BOND)=542.219 E(ANGL)=194.862 | | E(DIHE)=466.945 E(IMPR)=44.667 E(VDW )=1444.756 E(ELEC)=-22607.169 | | E(HARM)=20.453 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=8.938 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4914 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4914 atoms have been selected out of 4914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15996 -11.18102 18.67740 velocity [A/ps] : 0.00173 -0.02022 0.00547 ang. mom. [amu A/ps] : -50069.57730 -28330.09214 41607.34239 kin. ener. [Kcal/mol] : 0.12967 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15996 -11.18102 18.67740 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18433.505 E(kin)=1469.279 temperature=100.309 | | Etotal =-19902.784 grad(E)=0.397 E(BOND)=542.219 E(ANGL)=194.862 | | E(DIHE)=466.945 E(IMPR)=44.667 E(VDW )=1444.756 E(ELEC)=-22607.169 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=8.938 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16722.672 E(kin)=1198.193 temperature=81.801 | | Etotal =-17920.864 grad(E)=16.512 E(BOND)=1023.938 E(ANGL)=563.511 | | E(DIHE)=481.652 E(IMPR)=75.088 E(VDW )=1446.584 E(ELEC)=-21886.539 | | E(HARM)=359.432 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=11.518 | | 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)=-17437.557 E(kin)=1184.370 temperature=80.858 | | Etotal =-18621.927 grad(E)=12.863 E(BOND)=827.535 E(ANGL)=442.998 | | E(DIHE)=473.107 E(IMPR)=62.231 E(VDW )=1483.628 E(ELEC)=-22222.693 | | E(HARM)=296.430 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=11.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=547.718 E(kin)=148.676 temperature=10.150 | | Etotal =478.359 grad(E)=2.460 E(BOND)=91.548 E(ANGL)=84.617 | | E(DIHE)=4.341 E(IMPR)=9.465 E(VDW )=41.465 E(ELEC)=257.293 | | E(HARM)=120.153 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=0.880 | | 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 663324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16953.178 E(kin)=1515.710 temperature=103.479 | | Etotal =-18468.889 grad(E)=15.116 E(BOND)=826.505 E(ANGL)=524.378 | | E(DIHE)=488.582 E(IMPR)=68.361 E(VDW )=1511.599 E(ELEC)=-22238.808 | | E(HARM)=335.061 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=12.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16772.783 E(kin)=1514.352 temperature=103.386 | | Etotal =-18287.135 grad(E)=14.676 E(BOND)=891.466 E(ANGL)=519.603 | | E(DIHE)=488.097 E(IMPR)=76.469 E(VDW )=1463.573 E(ELEC)=-22103.494 | | E(HARM)=360.203 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=12.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.143 E(kin)=127.368 temperature=8.696 | | Etotal =176.986 grad(E)=1.770 E(BOND)=85.462 E(ANGL)=60.357 | | E(DIHE)=2.450 E(IMPR)=5.109 E(VDW )=29.285 E(ELEC)=105.235 | | E(HARM)=17.237 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=1.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17105.170 E(kin)=1349.361 temperature=92.122 | | Etotal =-18454.531 grad(E)=13.769 E(BOND)=859.501 E(ANGL)=481.300 | | E(DIHE)=480.602 E(IMPR)=69.350 E(VDW )=1473.601 E(ELEC)=-22163.094 | | E(HARM)=328.316 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=12.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=516.604 E(kin)=215.373 temperature=14.704 | | Etotal =397.614 grad(E)=2.327 E(BOND)=94.150 E(ANGL)=82.877 | | E(DIHE)=8.282 E(IMPR)=10.418 E(VDW )=37.270 E(ELEC)=205.400 | | E(HARM)=91.562 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=1.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16894.044 E(kin)=1483.247 temperature=101.262 | | Etotal =-18377.292 grad(E)=13.926 E(BOND)=905.464 E(ANGL)=468.960 | | E(DIHE)=481.037 E(IMPR)=71.117 E(VDW )=1505.509 E(ELEC)=-22164.821 | | E(HARM)=334.947 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=15.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16931.523 E(kin)=1454.249 temperature=99.283 | | Etotal =-18385.772 grad(E)=14.258 E(BOND)=887.189 E(ANGL)=492.812 | | E(DIHE)=486.076 E(IMPR)=65.933 E(VDW )=1509.214 E(ELEC)=-22182.399 | | E(HARM)=339.599 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=10.962 | | 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)=39.103 E(kin)=90.469 temperature=6.176 | | Etotal =93.802 grad(E)=1.268 E(BOND)=71.295 E(ANGL)=37.001 | | E(DIHE)=2.809 E(IMPR)=3.864 E(VDW )=10.797 E(ELEC)=33.412 | | E(HARM)=15.014 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=2.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17047.288 E(kin)=1384.324 temperature=94.509 | | Etotal =-18431.612 grad(E)=13.932 E(BOND)=868.730 E(ANGL)=485.137 | | E(DIHE)=482.427 E(IMPR)=68.211 E(VDW )=1485.472 E(ELEC)=-22169.529 | | E(HARM)=332.077 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=11.658 | | 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 150 steps ----------------------- | E(kin)+E(total)=430.267 E(kin)=189.991 temperature=12.971 | | Etotal =330.729 grad(E)=2.049 E(BOND)=88.171 E(ANGL)=71.168 | | E(DIHE)=7.417 E(IMPR)=8.940 E(VDW )=35.309 E(ELEC)=169.059 | | E(HARM)=75.449 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=1.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16953.358 E(kin)=1446.783 temperature=98.773 | | Etotal =-18400.141 grad(E)=14.294 E(BOND)=828.107 E(ANGL)=504.755 | | E(DIHE)=476.110 E(IMPR)=69.370 E(VDW )=1478.807 E(ELEC)=-22116.692 | | E(HARM)=342.149 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=13.096 | | 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)=-16920.807 E(kin)=1475.324 temperature=100.721 | | Etotal =-18396.132 grad(E)=14.291 E(BOND)=871.447 E(ANGL)=501.330 | | E(DIHE)=479.119 E(IMPR)=75.571 E(VDW )=1494.509 E(ELEC)=-22175.880 | | E(HARM)=339.599 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=13.840 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.472 E(kin)=59.390 temperature=4.055 | | Etotal =57.057 grad(E)=0.681 E(BOND)=51.521 E(ANGL)=19.552 | | E(DIHE)=2.373 E(IMPR)=4.003 E(VDW )=11.567 E(ELEC)=36.395 | | E(HARM)=10.910 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=1.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17015.668 E(kin)=1407.074 temperature=96.062 | | Etotal =-18422.742 grad(E)=14.022 E(BOND)=869.409 E(ANGL)=489.186 | | E(DIHE)=481.600 E(IMPR)=70.051 E(VDW )=1487.731 E(ELEC)=-22171.117 | | E(HARM)=333.958 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=12.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=376.705 E(kin)=171.776 temperature=11.727 | | Etotal =288.247 grad(E)=1.813 E(BOND)=80.595 E(ANGL)=62.796 | | E(DIHE)=6.688 E(IMPR)=8.608 E(VDW )=31.366 E(ELEC)=147.562 | | E(HARM)=65.649 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=1.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15937 -11.17959 18.67806 velocity [A/ps] : -0.02278 -0.00760 -0.02045 ang. mom. [amu A/ps] : 35200.19201-129984.91344 3909.03206 kin. ener. [Kcal/mol] : 0.29203 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: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15937 -11.17959 18.67806 velocity [A/ps] : 0.01372 -0.00846 -0.00465 ang. mom. [amu A/ps] : 47157.88227 -45282.26564-128137.40310 kin. ener. [Kcal/mol] : 0.08259 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15937 -11.17959 18.67806 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15781.834 E(kin)=2960.456 temperature=202.112 | | Etotal =-18742.289 grad(E)=13.898 E(BOND)=828.107 E(ANGL)=504.755 | | E(DIHE)=476.110 E(IMPR)=69.370 E(VDW )=1478.807 E(ELEC)=-22116.692 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=13.096 | | 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 663241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13693.076 E(kin)=2736.290 temperature=186.808 | | Etotal =-16429.365 grad(E)=22.636 E(BOND)=1482.171 E(ANGL)=857.726 | | E(DIHE)=490.654 E(IMPR)=92.179 E(VDW )=1481.940 E(ELEC)=-21581.187 | | E(HARM)=719.347 E(CDIH)=8.753 E(NCS )=0.000 E(NOE )=19.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14542.953 E(kin)=2585.504 temperature=176.514 | | Etotal =-17128.457 grad(E)=20.260 E(BOND)=1223.270 E(ANGL)=771.754 | | E(DIHE)=483.222 E(IMPR)=79.613 E(VDW )=1492.354 E(ELEC)=-21798.470 | | E(HARM)=599.607 E(CDIH)=6.751 E(NCS )=0.000 E(NOE )=13.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=686.740 E(kin)=183.912 temperature=12.556 | | Etotal =587.869 grad(E)=1.805 E(BOND)=111.602 E(ANGL)=93.586 | | E(DIHE)=5.157 E(IMPR)=6.076 E(VDW )=42.035 E(ELEC)=240.972 | | E(HARM)=240.499 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=2.546 | | 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 663322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13889.687 E(kin)=2971.570 temperature=202.871 | | Etotal =-16861.256 grad(E)=22.227 E(BOND)=1296.053 E(ANGL)=873.883 | | E(DIHE)=492.667 E(IMPR)=89.409 E(VDW )=1547.976 E(ELEC)=-21830.787 | | E(HARM)=645.444 E(CDIH)=7.080 E(NCS )=0.000 E(NOE )=17.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13733.911 E(kin)=2969.378 temperature=202.721 | | Etotal =-16703.289 grad(E)=21.865 E(BOND)=1336.376 E(ANGL)=851.657 | | E(DIHE)=495.094 E(IMPR)=89.759 E(VDW )=1517.260 E(ELEC)=-21678.163 | | E(HARM)=663.564 E(CDIH)=7.036 E(NCS )=0.000 E(NOE )=14.128 | | 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)=87.514 E(kin)=99.103 temperature=6.766 | | Etotal =141.812 grad(E)=1.023 E(BOND)=95.466 E(ANGL)=55.329 | | E(DIHE)=3.556 E(IMPR)=2.940 E(VDW )=34.763 E(ELEC)=128.399 | | E(HARM)=16.398 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=3.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14138.432 E(kin)=2777.441 temperature=189.618 | | Etotal =-16915.873 grad(E)=21.062 E(BOND)=1279.823 E(ANGL)=811.705 | | E(DIHE)=489.158 E(IMPR)=84.686 E(VDW )=1504.807 E(ELEC)=-21738.316 | | E(HARM)=631.585 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=13.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=635.037 E(kin)=242.203 temperature=16.535 | | Etotal =477.538 grad(E)=1.672 E(BOND)=118.248 E(ANGL)=86.637 | | E(DIHE)=7.407 E(IMPR)=6.965 E(VDW )=40.531 E(ELEC)=202.226 | | E(HARM)=173.427 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=3.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13827.516 E(kin)=2883.444 temperature=196.855 | | Etotal =-16710.959 grad(E)=21.607 E(BOND)=1267.257 E(ANGL)=862.982 | | E(DIHE)=491.344 E(IMPR)=87.679 E(VDW )=1503.222 E(ELEC)=-21594.577 | | E(HARM)=649.252 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=15.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13867.648 E(kin)=2915.876 temperature=199.069 | | Etotal =-16783.524 grad(E)=21.566 E(BOND)=1303.213 E(ANGL)=843.183 | | E(DIHE)=492.908 E(IMPR)=81.081 E(VDW )=1492.391 E(ELEC)=-21682.508 | | E(HARM)=662.895 E(CDIH)=6.738 E(NCS )=0.000 E(NOE )=16.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.215 E(kin)=73.426 temperature=5.013 | | Etotal =78.542 grad(E)=0.776 E(BOND)=90.841 E(ANGL)=37.213 | | E(DIHE)=1.060 E(IMPR)=3.806 E(VDW )=19.192 E(ELEC)=71.287 | | E(HARM)=13.157 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=1.373 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14048.171 E(kin)=2823.586 temperature=192.768 | | Etotal =-16871.757 grad(E)=21.230 E(BOND)=1287.620 E(ANGL)=822.198 | | E(DIHE)=490.408 E(IMPR)=83.484 E(VDW )=1500.668 E(ELEC)=-21719.713 | | E(HARM)=642.022 E(CDIH)=6.842 E(NCS )=0.000 E(NOE )=14.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=534.311 E(kin)=212.518 temperature=14.509 | | Etotal =397.463 grad(E)=1.456 E(BOND)=110.427 E(ANGL)=75.404 | | E(DIHE)=6.330 E(IMPR)=6.329 E(VDW )=35.387 E(ELEC)=172.191 | | E(HARM)=142.572 E(CDIH)=1.648 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 | ------------------------------------------------------------------------------- NBONDS: found 663448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13910.582 E(kin)=3109.016 temperature=212.255 | | Etotal =-17019.598 grad(E)=20.581 E(BOND)=1226.875 E(ANGL)=801.902 | | E(DIHE)=490.336 E(IMPR)=89.614 E(VDW )=1541.107 E(ELEC)=-21789.038 | | E(HARM)=598.631 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=15.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13822.399 E(kin)=2949.426 temperature=201.359 | | Etotal =-16771.824 grad(E)=21.645 E(BOND)=1308.875 E(ANGL)=857.200 | | E(DIHE)=490.258 E(IMPR)=92.093 E(VDW )=1526.338 E(ELEC)=-21714.035 | | E(HARM)=645.729 E(CDIH)=6.845 E(NCS )=0.000 E(NOE )=14.873 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.761 E(kin)=63.265 temperature=4.319 | | Etotal =79.023 grad(E)=0.573 E(BOND)=86.326 E(ANGL)=27.759 | | E(DIHE)=1.465 E(IMPR)=2.905 E(VDW )=12.203 E(ELEC)=83.266 | | E(HARM)=18.758 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=2.898 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13991.728 E(kin)=2855.046 temperature=194.916 | | Etotal =-16846.774 grad(E)=21.334 E(BOND)=1292.933 E(ANGL)=830.949 | | E(DIHE)=490.370 E(IMPR)=85.636 E(VDW )=1507.086 E(ELEC)=-21718.294 | | E(HARM)=642.949 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=14.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=473.145 E(kin)=194.532 temperature=13.281 | | Etotal =349.165 grad(E)=1.306 E(BOND)=105.325 E(ANGL)=68.459 | | E(DIHE)=5.531 E(IMPR)=6.786 E(VDW )=33.165 E(ELEC)=154.844 | | E(HARM)=123.837 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=3.035 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16100 -11.17931 18.68114 velocity [A/ps] : -0.01148 0.00297 -0.02755 ang. mom. [amu A/ps] : -72545.80228-128837.26980 107714.03350 kin. ener. [Kcal/mol] : 0.26419 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: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16100 -11.17931 18.68114 velocity [A/ps] : 0.01558 -0.04166 0.04867 ang. mom. [amu A/ps] : 150870.22141 -70846.19162 66189.97344 kin. ener. [Kcal/mol] : 1.27657 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16100 -11.17931 18.68114 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13239.121 E(kin)=4379.109 temperature=298.965 | | Etotal =-17618.230 grad(E)=20.088 E(BOND)=1226.875 E(ANGL)=801.902 | | E(DIHE)=490.336 E(IMPR)=89.614 E(VDW )=1541.107 E(ELEC)=-21789.038 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=15.265 | | 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 663523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10579.173 E(kin)=4171.113 temperature=284.765 | | Etotal =-14750.287 grad(E)=27.811 E(BOND)=1957.977 E(ANGL)=1261.379 | | E(DIHE)=501.965 E(IMPR)=107.259 E(VDW )=1456.802 E(ELEC)=-21063.806 | | E(HARM)=1000.067 E(CDIH)=8.937 E(NCS )=0.000 E(NOE )=19.133 | | 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)=-11656.652 E(kin)=3955.695 temperature=270.058 | | Etotal =-15612.347 grad(E)=25.720 E(BOND)=1668.136 E(ANGL)=1115.451 | | E(DIHE)=494.308 E(IMPR)=98.579 E(VDW )=1540.546 E(ELEC)=-21390.211 | | E(HARM)=834.058 E(CDIH)=10.146 E(NCS )=0.000 E(NOE )=16.641 | | 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)=882.520 E(kin)=227.414 temperature=15.526 | | Etotal =754.556 grad(E)=1.695 E(BOND)=130.996 E(ANGL)=110.978 | | E(DIHE)=3.748 E(IMPR)=7.156 E(VDW )=71.172 E(ELEC)=300.192 | | E(HARM)=330.298 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=2.164 | | 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 662870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10848.998 E(kin)=4443.005 temperature=303.327 | | Etotal =-15292.003 grad(E)=27.824 E(BOND)=1812.597 E(ANGL)=1220.048 | | E(DIHE)=514.114 E(IMPR)=106.811 E(VDW )=1617.652 E(ELEC)=-21462.019 | | E(HARM)=877.798 E(CDIH)=7.773 E(NCS )=0.000 E(NOE )=13.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10601.585 E(kin)=4447.676 temperature=303.646 | | Etotal =-15049.261 grad(E)=27.439 E(BOND)=1817.984 E(ANGL)=1219.884 | | E(DIHE)=505.144 E(IMPR)=104.266 E(VDW )=1496.047 E(ELEC)=-21168.848 | | E(HARM)=947.470 E(CDIH)=10.089 E(NCS )=0.000 E(NOE )=18.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.824 E(kin)=116.310 temperature=7.941 | | Etotal =193.178 grad(E)=0.855 E(BOND)=86.691 E(ANGL)=57.901 | | E(DIHE)=4.255 E(IMPR)=2.594 E(VDW )=60.613 E(ELEC)=165.189 | | E(HARM)=43.491 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=3.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11129.118 E(kin)=4201.686 temperature=286.852 | | Etotal =-15330.804 grad(E)=26.579 E(BOND)=1743.060 E(ANGL)=1167.668 | | E(DIHE)=499.726 E(IMPR)=101.423 E(VDW )=1518.297 E(ELEC)=-21279.530 | | E(HARM)=890.764 E(CDIH)=10.117 E(NCS )=0.000 E(NOE )=17.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=821.739 E(kin)=305.179 temperature=20.835 | | Etotal =618.549 grad(E)=1.594 E(BOND)=133.983 E(ANGL)=102.766 | | E(DIHE)=6.740 E(IMPR)=6.087 E(VDW )=69.748 E(ELEC)=266.368 | | E(HARM)=242.301 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=2.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10606.776 E(kin)=4318.513 temperature=294.828 | | Etotal =-14925.289 grad(E)=27.741 E(BOND)=1831.549 E(ANGL)=1246.941 | | E(DIHE)=511.394 E(IMPR)=98.339 E(VDW )=1574.216 E(ELEC)=-21209.192 | | E(HARM)=992.881 E(CDIH)=10.887 E(NCS )=0.000 E(NOE )=17.696 | | 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)=-10774.763 E(kin)=4349.608 temperature=296.951 | | Etotal =-15124.372 grad(E)=27.152 E(BOND)=1787.617 E(ANGL)=1200.119 | | E(DIHE)=514.289 E(IMPR)=98.232 E(VDW )=1563.371 E(ELEC)=-21282.875 | | E(HARM)=967.048 E(CDIH)=9.978 E(NCS )=0.000 E(NOE )=17.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.477 E(kin)=88.087 temperature=6.014 | | Etotal =140.252 grad(E)=0.781 E(BOND)=75.811 E(ANGL)=49.808 | | E(DIHE)=1.688 E(IMPR)=4.826 E(VDW )=31.796 E(ELEC)=76.806 | | E(HARM)=48.500 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=1.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11011.000 E(kin)=4250.993 temperature=290.218 | | Etotal =-15261.993 grad(E)=26.770 E(BOND)=1757.913 E(ANGL)=1178.485 | | E(DIHE)=504.580 E(IMPR)=100.359 E(VDW )=1533.322 E(ELEC)=-21280.645 | | E(HARM)=916.192 E(CDIH)=10.071 E(NCS )=0.000 E(NOE )=17.731 | | 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 150 steps ----------------------- | E(kin)+E(total)=693.577 E(kin)=263.701 temperature=18.003 | | Etotal =520.668 grad(E)=1.404 E(BOND)=119.685 E(ANGL)=90.009 | | E(DIHE)=8.853 E(IMPR)=5.893 E(VDW )=63.495 E(ELEC)=221.968 | | E(HARM)=203.020 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=2.546 | | 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 663544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10819.135 E(kin)=4613.231 temperature=314.948 | | Etotal =-15432.366 grad(E)=25.566 E(BOND)=1656.430 E(ANGL)=1127.470 | | E(DIHE)=505.049 E(IMPR)=100.776 E(VDW )=1568.531 E(ELEC)=-21337.516 | | E(HARM)=922.168 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=17.760 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10720.789 E(kin)=4435.963 temperature=302.846 | | Etotal =-15156.753 grad(E)=27.158 E(BOND)=1795.088 E(ANGL)=1220.567 | | E(DIHE)=507.357 E(IMPR)=100.959 E(VDW )=1546.163 E(ELEC)=-21294.373 | | E(HARM)=941.613 E(CDIH)=9.155 E(NCS )=0.000 E(NOE )=16.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.268 E(kin)=80.920 temperature=5.524 | | Etotal =105.964 grad(E)=0.769 E(BOND)=90.224 E(ANGL)=43.033 | | E(DIHE)=2.885 E(IMPR)=3.380 E(VDW )=22.496 E(ELEC)=75.515 | | E(HARM)=20.118 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=1.264 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10938.447 E(kin)=4297.236 temperature=293.375 | | Etotal =-15235.683 grad(E)=26.867 E(BOND)=1767.207 E(ANGL)=1189.005 | | E(DIHE)=505.274 E(IMPR)=100.509 E(VDW )=1536.532 E(ELEC)=-21284.077 | | E(HARM)=922.547 E(CDIH)=9.842 E(NCS )=0.000 E(NOE )=17.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=614.844 E(kin)=245.369 temperature=16.751 | | Etotal =456.295 grad(E)=1.286 E(BOND)=114.182 E(ANGL)=82.893 | | E(DIHE)=7.893 E(IMPR)=5.382 E(VDW )=56.402 E(ELEC)=195.993 | | E(HARM)=176.452 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=2.335 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15568 -11.18013 18.68062 velocity [A/ps] : -0.00728 -0.00999 -0.02320 ang. mom. [amu A/ps] :-120955.63279-259445.29661 -77158.46972 kin. ener. [Kcal/mol] : 0.20297 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: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15568 -11.18013 18.68062 velocity [A/ps] : -0.02155 0.00698 -0.02478 ang. mom. [amu A/ps] : 45527.27163-145437.07252-185996.37004 kin. ener. [Kcal/mol] : 0.33096 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15568 -11.18013 18.68062 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10572.283 E(kin)=5782.251 temperature=394.758 | | Etotal =-16354.534 grad(E)=25.006 E(BOND)=1656.430 E(ANGL)=1127.470 | | E(DIHE)=505.049 E(IMPR)=100.776 E(VDW )=1568.531 E(ELEC)=-21337.516 | | E(HARM)=0.000 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=17.760 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7413.808 E(kin)=5698.637 temperature=389.050 | | Etotal =-13112.445 grad(E)=32.339 E(BOND)=2411.287 E(ANGL)=1624.137 | | E(DIHE)=515.449 E(IMPR)=122.388 E(VDW )=1454.041 E(ELEC)=-20647.262 | | E(HARM)=1369.326 E(CDIH)=13.627 E(NCS )=0.000 E(NOE )=24.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8720.340 E(kin)=5341.305 temperature=364.654 | | Etotal =-14061.645 grad(E)=30.024 E(BOND)=2094.454 E(ANGL)=1476.742 | | E(DIHE)=506.001 E(IMPR)=106.298 E(VDW )=1553.966 E(ELEC)=-20960.088 | | E(HARM)=1126.243 E(CDIH)=10.934 E(NCS )=0.000 E(NOE )=23.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1050.418 E(kin)=260.714 temperature=17.799 | | Etotal =909.452 grad(E)=1.678 E(BOND)=155.158 E(ANGL)=137.348 | | E(DIHE)=3.337 E(IMPR)=7.455 E(VDW )=95.957 E(ELEC)=284.958 | | E(HARM)=471.457 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=3.355 | | 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 662798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7592.619 E(kin)=5885.689 temperature=401.820 | | Etotal =-13478.308 grad(E)=32.141 E(BOND)=2237.109 E(ANGL)=1677.664 | | E(DIHE)=530.144 E(IMPR)=126.363 E(VDW )=1593.399 E(ELEC)=-20857.304 | | E(HARM)=1192.806 E(CDIH)=7.626 E(NCS )=0.000 E(NOE )=13.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7443.460 E(kin)=5893.710 temperature=402.367 | | Etotal =-13337.170 grad(E)=31.773 E(BOND)=2273.549 E(ANGL)=1606.458 | | E(DIHE)=522.438 E(IMPR)=123.301 E(VDW )=1517.996 E(ELEC)=-20677.288 | | E(HARM)=1260.054 E(CDIH)=11.469 E(NCS )=0.000 E(NOE )=24.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.885 E(kin)=97.800 temperature=6.677 | | Etotal =137.515 grad(E)=0.755 E(BOND)=87.743 E(ANGL)=62.992 | | E(DIHE)=2.555 E(IMPR)=3.650 E(VDW )=42.859 E(ELEC)=120.400 | | E(HARM)=42.572 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=5.367 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8081.900 E(kin)=5617.508 temperature=383.511 | | Etotal =-13699.408 grad(E)=30.898 E(BOND)=2184.002 E(ANGL)=1541.600 | | E(DIHE)=514.220 E(IMPR)=114.799 E(VDW )=1535.981 E(ELEC)=-20818.688 | | E(HARM)=1193.148 E(CDIH)=11.201 E(NCS )=0.000 E(NOE )=24.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=981.146 E(kin)=339.199 temperature=23.157 | | Etotal =744.461 grad(E)=1.568 E(BOND)=154.613 E(ANGL)=124.991 | | E(DIHE)=8.740 E(IMPR)=10.331 E(VDW )=76.457 E(ELEC)=260.466 | | E(HARM)=341.348 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=4.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7534.430 E(kin)=5688.421 temperature=388.352 | | Etotal =-13222.851 grad(E)=32.078 E(BOND)=2272.089 E(ANGL)=1626.725 | | E(DIHE)=528.121 E(IMPR)=123.784 E(VDW )=1581.209 E(ELEC)=-20719.444 | | E(HARM)=1313.857 E(CDIH)=13.730 E(NCS )=0.000 E(NOE )=37.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7621.503 E(kin)=5843.846 temperature=398.963 | | Etotal =-13465.349 grad(E)=31.471 E(BOND)=2233.767 E(ANGL)=1581.421 | | E(DIHE)=525.790 E(IMPR)=118.116 E(VDW )=1551.838 E(ELEC)=-20770.674 | | E(HARM)=1260.180 E(CDIH)=10.300 E(NCS )=0.000 E(NOE )=23.913 | | 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)=34.564 E(kin)=103.496 temperature=7.066 | | Etotal =115.743 grad(E)=0.845 E(BOND)=93.184 E(ANGL)=59.366 | | E(DIHE)=4.073 E(IMPR)=4.296 E(VDW )=37.665 E(ELEC)=67.600 | | E(HARM)=39.054 E(CDIH)=3.032 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 150 steps ----------------------------- | E(kin)+E(total)=-7928.434 E(kin)=5692.954 temperature=388.662 | | Etotal =-13621.388 grad(E)=31.089 E(BOND)=2200.590 E(ANGL)=1554.874 | | E(DIHE)=518.076 E(IMPR)=115.905 E(VDW )=1541.267 E(ELEC)=-20802.683 | | E(HARM)=1215.492 E(CDIH)=10.901 E(NCS )=0.000 E(NOE )=24.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=830.221 E(kin)=302.752 temperature=20.669 | | Etotal =621.387 grad(E)=1.396 E(BOND)=139.218 E(ANGL)=109.281 | | E(DIHE)=9.284 E(IMPR)=8.930 E(VDW )=66.528 E(ELEC)=217.403 | | E(HARM)=281.400 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=5.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7625.941 E(kin)=6104.213 temperature=416.739 | | Etotal =-13730.154 grad(E)=30.420 E(BOND)=2059.436 E(ANGL)=1513.350 | | E(DIHE)=516.150 E(IMPR)=125.155 E(VDW )=1598.661 E(ELEC)=-20790.067 | | E(HARM)=1217.117 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=23.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7562.327 E(kin)=5884.143 temperature=401.714 | | Etotal =-13446.469 grad(E)=31.533 E(BOND)=2237.137 E(ANGL)=1603.075 | | E(DIHE)=520.102 E(IMPR)=127.209 E(VDW )=1583.132 E(ELEC)=-20817.158 | | E(HARM)=1264.962 E(CDIH)=12.554 E(NCS )=0.000 E(NOE )=22.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.349 E(kin)=76.863 temperature=5.248 | | Etotal =88.265 grad(E)=0.626 E(BOND)=78.257 E(ANGL)=53.429 | | E(DIHE)=6.427 E(IMPR)=3.407 E(VDW )=14.396 E(ELEC)=59.729 | | E(HARM)=20.315 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=5.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7836.907 E(kin)=5740.751 temperature=391.925 | | Etotal =-13577.658 grad(E)=31.200 E(BOND)=2209.727 E(ANGL)=1566.924 | | E(DIHE)=518.583 E(IMPR)=118.731 E(VDW )=1551.733 E(ELEC)=-20806.302 | | E(HARM)=1227.860 E(CDIH)=11.314 E(NCS )=0.000 E(NOE )=23.772 | | 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 200 steps ----------------------- | E(kin)+E(total)=736.525 E(kin)=277.623 temperature=18.954 | | Etotal =545.230 grad(E)=1.264 E(BOND)=127.741 E(ANGL)=100.529 | | E(DIHE)=8.703 E(IMPR)=9.310 E(VDW )=60.827 E(ELEC)=190.733 | | E(HARM)=244.850 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=5.476 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15573 -11.18451 18.68260 velocity [A/ps] : 0.01894 0.03120 0.03194 ang. mom. [amu A/ps] : -22520.49604 260822.90770 6742.66602 kin. ener. [Kcal/mol] : 0.69079 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: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15573 -11.18451 18.68260 velocity [A/ps] : -0.08377 0.03491 0.04734 ang. mom. [amu A/ps] : -58339.05301-188774.53831 2073.99762 kin. ener. [Kcal/mol] : 3.07633 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15573 -11.18451 18.68260 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7689.674 E(kin)=7257.597 temperature=495.481 | | Etotal =-14947.271 grad(E)=29.853 E(BOND)=2059.436 E(ANGL)=1513.350 | | E(DIHE)=516.150 E(IMPR)=125.155 E(VDW )=1598.661 E(ELEC)=-20790.067 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=23.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4148.898 E(kin)=7040.171 temperature=480.637 | | Etotal =-11189.069 grad(E)=36.169 E(BOND)=2868.008 E(ANGL)=1944.801 | | E(DIHE)=528.485 E(IMPR)=153.077 E(VDW )=1369.572 E(ELEC)=-19926.821 | | E(HARM)=1830.934 E(CDIH)=16.462 E(NCS )=0.000 E(NOE )=26.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5725.981 E(kin)=6736.910 temperature=459.933 | | Etotal =-12462.891 grad(E)=33.779 E(BOND)=2505.270 E(ANGL)=1777.469 | | E(DIHE)=520.210 E(IMPR)=127.106 E(VDW )=1512.134 E(ELEC)=-20356.459 | | E(HARM)=1417.997 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=22.324 | | 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)=1189.838 E(kin)=249.653 temperature=17.044 | | Etotal =1088.797 grad(E)=1.536 E(BOND)=169.261 E(ANGL)=142.585 | | E(DIHE)=6.325 E(IMPR)=10.705 E(VDW )=113.904 E(ELEC)=335.113 | | E(HARM)=608.766 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=4.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4293.762 E(kin)=7416.949 temperature=506.360 | | Etotal =-11710.711 grad(E)=35.714 E(BOND)=2614.604 E(ANGL)=1964.829 | | E(DIHE)=536.051 E(IMPR)=142.398 E(VDW )=1549.224 E(ELEC)=-20112.829 | | E(HARM)=1573.419 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=13.064 | | 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)=-4113.652 E(kin)=7359.522 temperature=502.439 | | Etotal =-11473.174 grad(E)=35.674 E(BOND)=2715.253 E(ANGL)=1953.328 | | E(DIHE)=529.098 E(IMPR)=144.441 E(VDW )=1425.624 E(ELEC)=-19883.485 | | E(HARM)=1602.631 E(CDIH)=13.418 E(NCS )=0.000 E(NOE )=26.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.943 E(kin)=107.021 temperature=7.306 | | Etotal =164.819 grad(E)=0.590 E(BOND)=100.964 E(ANGL)=55.561 | | E(DIHE)=2.710 E(IMPR)=4.368 E(VDW )=54.888 E(ELEC)=145.712 | | E(HARM)=81.320 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=6.272 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4919.816 E(kin)=7048.216 temperature=481.186 | | Etotal =-11968.032 grad(E)=34.727 E(BOND)=2610.262 E(ANGL)=1865.399 | | E(DIHE)=524.654 E(IMPR)=135.773 E(VDW )=1468.879 E(ELEC)=-20119.972 | | E(HARM)=1510.314 E(CDIH)=12.237 E(NCS )=0.000 E(NOE )=24.422 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1167.545 E(kin)=365.789 temperature=24.973 | | Etotal =922.609 grad(E)=1.500 E(BOND)=174.484 E(ANGL)=139.428 | | E(DIHE)=6.589 E(IMPR)=11.915 E(VDW )=99.320 E(ELEC)=350.274 | | E(HARM)=443.990 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=5.940 | | 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 662435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4431.342 E(kin)=7114.008 temperature=485.678 | | Etotal =-11545.349 grad(E)=36.111 E(BOND)=2648.223 E(ANGL)=1978.542 | | E(DIHE)=531.644 E(IMPR)=148.555 E(VDW )=1548.305 E(ELEC)=-20016.221 | | E(HARM)=1576.792 E(CDIH)=7.569 E(NCS )=0.000 E(NOE )=31.242 | | 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)=-4419.823 E(kin)=7337.911 temperature=500.964 | | Etotal =-11757.735 grad(E)=35.330 E(BOND)=2679.264 E(ANGL)=1899.764 | | E(DIHE)=534.500 E(IMPR)=138.408 E(VDW )=1571.970 E(ELEC)=-20179.003 | | E(HARM)=1559.987 E(CDIH)=12.670 E(NCS )=0.000 E(NOE )=24.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.187 E(kin)=97.562 temperature=6.661 | | Etotal =96.186 grad(E)=0.624 E(BOND)=91.613 E(ANGL)=64.700 | | E(DIHE)=3.499 E(IMPR)=9.061 E(VDW )=17.283 E(ELEC)=78.612 | | E(HARM)=17.897 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=5.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4753.152 E(kin)=7144.781 temperature=487.779 | | Etotal =-11897.933 grad(E)=34.928 E(BOND)=2633.263 E(ANGL)=1876.854 | | E(DIHE)=527.936 E(IMPR)=136.652 E(VDW )=1503.243 E(ELEC)=-20139.649 | | E(HARM)=1526.872 E(CDIH)=12.381 E(NCS )=0.000 E(NOE )=24.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=982.396 E(kin)=333.202 temperature=22.748 | | Etotal =761.829 grad(E)=1.308 E(BOND)=155.410 E(ANGL)=120.905 | | E(DIHE)=7.387 E(IMPR)=11.115 E(VDW )=95.066 E(ELEC)=290.911 | | E(HARM)=363.418 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=5.676 | | 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 663416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4488.435 E(kin)=7544.376 temperature=515.059 | | Etotal =-12032.811 grad(E)=34.069 E(BOND)=2493.814 E(ANGL)=1849.028 | | E(DIHE)=529.169 E(IMPR)=142.965 E(VDW )=1514.769 E(ELEC)=-20130.755 | | E(HARM)=1535.600 E(CDIH)=16.573 E(NCS )=0.000 E(NOE )=16.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4395.738 E(kin)=7342.319 temperature=501.265 | | Etotal =-11738.057 grad(E)=35.261 E(BOND)=2671.428 E(ANGL)=1918.774 | | E(DIHE)=529.385 E(IMPR)=144.863 E(VDW )=1557.157 E(ELEC)=-20186.597 | | E(HARM)=1584.868 E(CDIH)=15.011 E(NCS )=0.000 E(NOE )=27.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.306 E(kin)=83.446 temperature=5.697 | | Etotal =98.004 grad(E)=0.598 E(BOND)=109.032 E(ANGL)=52.667 | | E(DIHE)=1.659 E(IMPR)=3.151 E(VDW )=26.627 E(ELEC)=88.110 | | E(HARM)=34.604 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=6.313 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4663.798 E(kin)=7194.166 temperature=491.150 | | Etotal =-11857.964 grad(E)=35.011 E(BOND)=2642.804 E(ANGL)=1887.334 | | E(DIHE)=528.298 E(IMPR)=138.704 E(VDW )=1516.721 E(ELEC)=-20151.386 | | E(HARM)=1541.371 E(CDIH)=13.039 E(NCS )=0.000 E(NOE )=25.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=864.902 E(kin)=303.850 temperature=20.744 | | Etotal =665.193 grad(E)=1.180 E(BOND)=146.148 E(ANGL)=109.482 | | E(DIHE)=6.481 E(IMPR)=10.382 E(VDW )=86.605 E(ELEC)=256.566 | | E(HARM)=316.204 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=5.944 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : -0.04391 -0.01878 0.05454 ang. mom. [amu A/ps] : -33421.08745 -14099.59702 -43140.76616 kin. ener. [Kcal/mol] : 1.54295 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: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4914 SELRPN: 0 atoms have been selected out of 4914 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : -0.02379 -0.03340 -0.05150 ang. mom. [amu A/ps] : 60807.15522 85571.62171 153173.86361 kin. ener. [Kcal/mol] : 1.27242 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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 12634 exclusions, 4287 interactions(1-4) and 8347 GB exclusions NBONDS: found 661937 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)=-5147.782 E(kin)=7362.291 temperature=502.628 | | Etotal =-12510.073 grad(E)=33.648 E(BOND)=2493.814 E(ANGL)=1849.028 | | E(DIHE)=1587.508 E(IMPR)=142.965 E(VDW )=1514.769 E(ELEC)=-20130.755 | | E(HARM)=0.000 E(CDIH)=16.573 E(NCS )=0.000 E(NOE )=16.025 | | 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 661762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4076.739 E(kin)=7288.013 temperature=497.557 | | Etotal =-11364.752 grad(E)=34.422 E(BOND)=2563.692 E(ANGL)=2088.788 | | E(DIHE)=1450.490 E(IMPR)=170.084 E(VDW )=1211.687 E(ELEC)=-18902.896 | | E(HARM)=0.000 E(CDIH)=17.297 E(NCS )=0.000 E(NOE )=36.106 | | 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)=-4656.268 E(kin)=7188.874 temperature=490.789 | | Etotal =-11845.142 grad(E)=33.987 E(BOND)=2562.207 E(ANGL)=1981.973 | | E(DIHE)=1491.969 E(IMPR)=153.862 E(VDW )=1524.693 E(ELEC)=-19607.012 | | E(HARM)=0.000 E(CDIH)=17.020 E(NCS )=0.000 E(NOE )=30.145 | | 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)=370.384 E(kin)=89.806 temperature=6.131 | | Etotal =388.561 grad(E)=0.481 E(BOND)=70.082 E(ANGL)=76.057 | | E(DIHE)=34.657 E(IMPR)=6.777 E(VDW )=133.185 E(ELEC)=415.079 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=5.940 | | 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 658060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3410.384 E(kin)=7309.153 temperature=499.001 | | Etotal =-10719.537 grad(E)=35.394 E(BOND)=2598.715 E(ANGL)=2210.112 | | E(DIHE)=1478.687 E(IMPR)=177.821 E(VDW )=532.187 E(ELEC)=-17758.848 | | E(HARM)=0.000 E(CDIH)=16.065 E(NCS )=0.000 E(NOE )=25.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3753.913 E(kin)=7244.520 temperature=494.588 | | Etotal =-10998.433 grad(E)=34.946 E(BOND)=2628.508 E(ANGL)=2148.051 | | E(DIHE)=1458.353 E(IMPR)=183.081 E(VDW )=820.287 E(ELEC)=-18280.569 | | E(HARM)=0.000 E(CDIH)=20.333 E(NCS )=0.000 E(NOE )=23.524 | | 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)=224.332 E(kin)=73.842 temperature=5.041 | | Etotal =237.717 grad(E)=0.397 E(BOND)=66.477 E(ANGL)=65.338 | | E(DIHE)=16.244 E(IMPR)=12.451 E(VDW )=171.518 E(ELEC)=316.371 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=4.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4205.090 E(kin)=7216.697 temperature=492.689 | | Etotal =-11421.787 grad(E)=34.467 E(BOND)=2595.358 E(ANGL)=2065.012 | | E(DIHE)=1475.161 E(IMPR)=168.472 E(VDW )=1172.490 E(ELEC)=-18943.791 | | E(HARM)=0.000 E(CDIH)=18.677 E(NCS )=0.000 E(NOE )=26.835 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=545.267 E(kin)=86.793 temperature=5.925 | | Etotal =531.953 grad(E)=0.651 E(BOND)=75.923 E(ANGL)=109.190 | | E(DIHE)=31.859 E(IMPR)=17.717 E(VDW )=384.221 E(ELEC)=758.982 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=6.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3031.288 E(kin)=7338.387 temperature=500.996 | | Etotal =-10369.675 grad(E)=35.838 E(BOND)=2668.591 E(ANGL)=2303.035 | | E(DIHE)=1470.200 E(IMPR)=199.040 E(VDW )=472.602 E(ELEC)=-17524.044 | | E(HARM)=0.000 E(CDIH)=19.527 E(NCS )=0.000 E(NOE )=21.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3151.904 E(kin)=7279.331 temperature=496.965 | | Etotal =-10431.236 grad(E)=35.565 E(BOND)=2689.081 E(ANGL)=2224.064 | | E(DIHE)=1486.701 E(IMPR)=202.182 E(VDW )=485.126 E(ELEC)=-17561.677 | | E(HARM)=0.000 E(CDIH)=15.440 E(NCS )=0.000 E(NOE )=27.847 | | 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)=131.880 E(kin)=80.929 temperature=5.525 | | Etotal =125.983 grad(E)=0.382 E(BOND)=63.857 E(ANGL)=61.094 | | E(DIHE)=7.291 E(IMPR)=6.558 E(VDW )=37.639 E(ELEC)=73.403 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=3.986 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3854.028 E(kin)=7237.575 temperature=494.114 | | Etotal =-11091.604 grad(E)=34.833 E(BOND)=2626.599 E(ANGL)=2118.029 | | E(DIHE)=1479.008 E(IMPR)=179.709 E(VDW )=943.369 E(ELEC)=-18483.086 | | E(HARM)=0.000 E(CDIH)=17.598 E(NCS )=0.000 E(NOE )=27.172 | | 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 150 steps ----------------------- | E(kin)+E(total)=671.191 E(kin)=89.872 temperature=6.136 | | Etotal =641.859 grad(E)=0.774 E(BOND)=84.582 E(ANGL)=121.713 | | E(DIHE)=26.907 E(IMPR)=21.821 E(VDW )=451.533 E(ELEC)=900.183 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=5.475 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2961.510 E(kin)=7324.110 temperature=500.022 | | Etotal =-10285.619 grad(E)=35.703 E(BOND)=2717.316 E(ANGL)=2213.923 | | E(DIHE)=1460.501 E(IMPR)=201.752 E(VDW )=485.274 E(ELEC)=-17415.473 | | E(HARM)=0.000 E(CDIH)=21.876 E(NCS )=0.000 E(NOE )=29.213 | | 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)=-2972.280 E(kin)=7315.143 temperature=499.410 | | Etotal =-10287.423 grad(E)=35.750 E(BOND)=2710.433 E(ANGL)=2265.645 | | E(DIHE)=1470.967 E(IMPR)=200.834 E(VDW )=471.447 E(ELEC)=-17452.931 | | E(HARM)=0.000 E(CDIH)=15.427 E(NCS )=0.000 E(NOE )=30.755 | | 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)=45.621 E(kin)=60.861 temperature=4.155 | | Etotal =67.030 grad(E)=0.187 E(BOND)=55.141 E(ANGL)=44.518 | | E(DIHE)=7.348 E(IMPR)=7.442 E(VDW )=11.097 E(ELEC)=40.932 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=7.333 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3633.591 E(kin)=7256.967 temperature=495.438 | | Etotal =-10890.559 grad(E)=35.062 E(BOND)=2647.557 E(ANGL)=2154.933 | | E(DIHE)=1476.997 E(IMPR)=184.990 E(VDW )=825.388 E(ELEC)=-18225.548 | | E(HARM)=0.000 E(CDIH)=17.055 E(NCS )=0.000 E(NOE )=28.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=695.824 E(kin)=90.066 temperature=6.149 | | Etotal =656.786 grad(E)=0.785 E(BOND)=86.276 E(ANGL)=125.267 | | E(DIHE)=23.846 E(IMPR)=21.322 E(VDW )=441.249 E(ELEC)=898.412 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=6.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2769.711 E(kin)=7292.033 temperature=497.832 | | Etotal =-10061.744 grad(E)=35.903 E(BOND)=2671.505 E(ANGL)=2264.101 | | E(DIHE)=1488.266 E(IMPR)=203.820 E(VDW )=438.925 E(ELEC)=-17178.067 | | E(HARM)=0.000 E(CDIH)=23.494 E(NCS )=0.000 E(NOE )=26.212 | | 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)=-2868.058 E(kin)=7299.051 temperature=498.311 | | Etotal =-10167.109 grad(E)=35.814 E(BOND)=2699.320 E(ANGL)=2275.639 | | E(DIHE)=1467.186 E(IMPR)=196.276 E(VDW )=427.784 E(ELEC)=-17281.127 | | E(HARM)=0.000 E(CDIH)=16.291 E(NCS )=0.000 E(NOE )=31.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.721 E(kin)=51.267 temperature=3.500 | | Etotal =77.970 grad(E)=0.148 E(BOND)=56.688 E(ANGL)=40.782 | | E(DIHE)=6.870 E(IMPR)=5.163 E(VDW )=18.473 E(ELEC)=80.129 | | E(HARM)=0.000 E(CDIH)=7.772 E(NCS )=0.000 E(NOE )=4.457 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-3480.485 E(kin)=7265.384 temperature=496.012 | | Etotal =-10745.869 grad(E)=35.212 E(BOND)=2657.910 E(ANGL)=2179.074 | | E(DIHE)=1475.035 E(IMPR)=187.247 E(VDW )=745.868 E(ELEC)=-18036.663 | | E(HARM)=0.000 E(CDIH)=16.902 E(NCS )=0.000 E(NOE )=28.758 | | 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 250 steps ----------------------- | E(kin)+E(total)=694.201 E(kin)=85.432 temperature=5.832 | | Etotal =655.782 grad(E)=0.767 E(BOND)=83.823 E(ANGL)=123.358 | | E(DIHE)=21.903 E(IMPR)=19.734 E(VDW )=425.586 E(ELEC)=888.655 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=6.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2662.648 E(kin)=7284.207 temperature=497.297 | | Etotal =-9946.855 grad(E)=36.282 E(BOND)=2704.871 E(ANGL)=2338.649 | | E(DIHE)=1488.760 E(IMPR)=210.601 E(VDW )=396.515 E(ELEC)=-17127.284 | | E(HARM)=0.000 E(CDIH)=13.427 E(NCS )=0.000 E(NOE )=27.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2727.091 E(kin)=7312.077 temperature=499.200 | | Etotal =-10039.168 grad(E)=35.915 E(BOND)=2708.565 E(ANGL)=2277.762 | | E(DIHE)=1481.772 E(IMPR)=201.621 E(VDW )=439.647 E(ELEC)=-17194.843 | | E(HARM)=0.000 E(CDIH)=16.263 E(NCS )=0.000 E(NOE )=30.044 | | 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)=38.158 E(kin)=47.893 temperature=3.270 | | Etotal =59.987 grad(E)=0.221 E(BOND)=49.386 E(ANGL)=49.227 | | E(DIHE)=7.716 E(IMPR)=4.094 E(VDW )=34.864 E(ELEC)=71.505 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=6.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-3354.919 E(kin)=7273.166 temperature=496.544 | | Etotal =-10628.085 grad(E)=35.329 E(BOND)=2666.353 E(ANGL)=2195.522 | | E(DIHE)=1476.158 E(IMPR)=189.643 E(VDW )=694.831 E(ELEC)=-17896.360 | | E(HARM)=0.000 E(CDIH)=16.796 E(NCS )=0.000 E(NOE )=28.973 | | 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 300 steps ----------------------- | E(kin)+E(total)=693.305 E(kin)=82.263 temperature=5.616 | | Etotal =654.477 grad(E)=0.753 E(BOND)=81.351 E(ANGL)=120.157 | | E(DIHE)=20.396 E(IMPR)=18.868 E(VDW )=405.169 E(ELEC)=870.269 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=6.185 | | 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 624008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2742.372 E(kin)=7213.740 temperature=492.487 | | Etotal =-9956.112 grad(E)=36.456 E(BOND)=2816.616 E(ANGL)=2272.639 | | E(DIHE)=1468.264 E(IMPR)=216.091 E(VDW )=493.884 E(ELEC)=-17273.449 | | E(HARM)=0.000 E(CDIH)=24.429 E(NCS )=0.000 E(NOE )=25.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2758.808 E(kin)=7332.139 temperature=500.570 | | Etotal =-10090.947 grad(E)=35.829 E(BOND)=2709.563 E(ANGL)=2258.591 | | E(DIHE)=1469.846 E(IMPR)=207.296 E(VDW )=427.576 E(ELEC)=-17211.822 | | E(HARM)=0.000 E(CDIH)=17.082 E(NCS )=0.000 E(NOE )=30.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.766 E(kin)=52.788 temperature=3.604 | | Etotal =57.747 grad(E)=0.238 E(BOND)=58.547 E(ANGL)=54.622 | | E(DIHE)=6.813 E(IMPR)=6.583 E(VDW )=37.780 E(ELEC)=31.506 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=6.320 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-3269.760 E(kin)=7281.591 temperature=497.119 | | Etotal =-10551.351 grad(E)=35.401 E(BOND)=2672.525 E(ANGL)=2204.532 | | E(DIHE)=1475.256 E(IMPR)=192.165 E(VDW )=656.652 E(ELEC)=-17798.569 | | E(HARM)=0.000 E(CDIH)=16.837 E(NCS )=0.000 E(NOE )=29.251 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=675.141 E(kin)=81.391 temperature=5.557 | | Etotal =634.786 grad(E)=0.724 E(BOND)=79.943 E(ANGL)=115.275 | | E(DIHE)=19.186 E(IMPR)=18.695 E(VDW )=386.859 E(ELEC)=840.650 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=6.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2713.676 E(kin)=7347.528 temperature=501.620 | | Etotal =-10061.203 grad(E)=35.789 E(BOND)=2707.286 E(ANGL)=2301.993 | | E(DIHE)=1448.996 E(IMPR)=204.818 E(VDW )=473.233 E(ELEC)=-17250.473 | | E(HARM)=0.000 E(CDIH)=21.373 E(NCS )=0.000 E(NOE )=31.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2723.924 E(kin)=7321.929 temperature=499.873 | | Etotal =-10045.853 grad(E)=35.898 E(BOND)=2711.361 E(ANGL)=2295.510 | | E(DIHE)=1474.832 E(IMPR)=212.158 E(VDW )=470.410 E(ELEC)=-17254.147 | | E(HARM)=0.000 E(CDIH)=18.112 E(NCS )=0.000 E(NOE )=25.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.672 E(kin)=50.200 temperature=3.427 | | Etotal =51.255 grad(E)=0.369 E(BOND)=50.807 E(ANGL)=38.823 | | E(DIHE)=9.401 E(IMPR)=5.155 E(VDW )=19.055 E(ELEC)=29.801 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=3.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3201.531 E(kin)=7286.633 temperature=497.463 | | Etotal =-10488.164 grad(E)=35.463 E(BOND)=2677.380 E(ANGL)=2215.904 | | E(DIHE)=1475.203 E(IMPR)=194.664 E(VDW )=633.371 E(ELEC)=-17730.516 | | E(HARM)=0.000 E(CDIH)=16.996 E(NCS )=0.000 E(NOE )=28.834 | | 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 400 steps ----------------------- | E(kin)+E(total)=656.848 E(kin)=79.305 temperature=5.414 | | Etotal =617.139 grad(E)=0.709 E(BOND)=77.972 E(ANGL)=112.788 | | E(DIHE)=18.252 E(IMPR)=18.784 E(VDW )=367.140 E(ELEC)=806.775 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=6.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2704.325 E(kin)=7301.532 temperature=498.480 | | Etotal =-10005.858 grad(E)=35.654 E(BOND)=2798.901 E(ANGL)=2249.573 | | E(DIHE)=1458.244 E(IMPR)=200.375 E(VDW )=514.240 E(ELEC)=-17259.952 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=26.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2701.614 E(kin)=7320.780 temperature=499.794 | | Etotal =-10022.394 grad(E)=35.963 E(BOND)=2703.235 E(ANGL)=2301.953 | | E(DIHE)=1457.064 E(IMPR)=200.565 E(VDW )=449.914 E(ELEC)=-17183.200 | | E(HARM)=0.000 E(CDIH)=16.826 E(NCS )=0.000 E(NOE )=31.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.803 E(kin)=52.076 temperature=3.555 | | Etotal =52.069 grad(E)=0.260 E(BOND)=57.308 E(ANGL)=53.563 | | E(DIHE)=10.605 E(IMPR)=3.911 E(VDW )=23.427 E(ELEC)=35.534 | | E(HARM)=0.000 E(CDIH)=6.541 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-3145.984 E(kin)=7290.427 temperature=497.722 | | Etotal =-10436.412 grad(E)=35.518 E(BOND)=2680.253 E(ANGL)=2225.465 | | E(DIHE)=1473.188 E(IMPR)=195.320 E(VDW )=612.987 E(ELEC)=-17669.703 | | E(HARM)=0.000 E(CDIH)=16.977 E(NCS )=0.000 E(NOE )=29.102 | | 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 450 steps ----------------------- | E(kin)+E(total)=638.938 E(kin)=77.505 temperature=5.291 | | Etotal =600.226 grad(E)=0.692 E(BOND)=76.388 E(ANGL)=111.165 | | E(DIHE)=18.469 E(IMPR)=17.855 E(VDW )=350.999 E(ELEC)=779.930 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=6.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2742.039 E(kin)=7335.719 temperature=500.814 | | Etotal =-10077.757 grad(E)=35.867 E(BOND)=2804.061 E(ANGL)=2161.698 | | E(DIHE)=1479.911 E(IMPR)=202.701 E(VDW )=463.335 E(ELEC)=-17227.331 | | E(HARM)=0.000 E(CDIH)=18.625 E(NCS )=0.000 E(NOE )=19.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2713.201 E(kin)=7330.614 temperature=500.466 | | Etotal =-10043.815 grad(E)=35.991 E(BOND)=2706.227 E(ANGL)=2254.939 | | E(DIHE)=1457.219 E(IMPR)=208.292 E(VDW )=476.436 E(ELEC)=-17193.872 | | E(HARM)=0.000 E(CDIH)=17.730 E(NCS )=0.000 E(NOE )=29.214 | | 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)=29.143 E(kin)=55.225 temperature=3.770 | | Etotal =59.542 grad(E)=0.286 E(BOND)=60.177 E(ANGL)=56.678 | | E(DIHE)=11.823 E(IMPR)=6.515 E(VDW )=36.341 E(ELEC)=31.764 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=4.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3102.706 E(kin)=7294.446 temperature=497.996 | | Etotal =-10397.152 grad(E)=35.566 E(BOND)=2682.850 E(ANGL)=2228.413 | | E(DIHE)=1471.591 E(IMPR)=196.617 E(VDW )=599.332 E(ELEC)=-17622.120 | | E(HARM)=0.000 E(CDIH)=17.052 E(NCS )=0.000 E(NOE )=29.113 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=619.967 E(kin)=76.529 temperature=5.225 | | Etotal =581.782 grad(E)=0.678 E(BOND)=75.329 E(ANGL)=107.337 | | E(DIHE)=18.545 E(IMPR)=17.501 E(VDW )=335.694 E(ELEC)=753.618 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=6.010 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2677.499 E(kin)=7386.249 temperature=504.264 | | Etotal =-10063.748 grad(E)=35.734 E(BOND)=2720.114 E(ANGL)=2195.919 | | E(DIHE)=1475.667 E(IMPR)=213.177 E(VDW )=417.344 E(ELEC)=-17140.605 | | E(HARM)=0.000 E(CDIH)=22.241 E(NCS )=0.000 E(NOE )=32.394 | | 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)=-2737.541 E(kin)=7316.066 temperature=499.472 | | Etotal =-10053.607 grad(E)=35.979 E(BOND)=2707.702 E(ANGL)=2252.727 | | E(DIHE)=1466.750 E(IMPR)=210.463 E(VDW )=469.664 E(ELEC)=-17213.508 | | E(HARM)=0.000 E(CDIH)=20.164 E(NCS )=0.000 E(NOE )=32.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.102 E(kin)=44.303 temperature=3.025 | | Etotal =56.322 grad(E)=0.233 E(BOND)=52.590 E(ANGL)=49.375 | | E(DIHE)=16.979 E(IMPR)=6.424 E(VDW )=20.967 E(ELEC)=48.725 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=4.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3069.509 E(kin)=7296.411 temperature=498.131 | | Etotal =-10365.921 grad(E)=35.603 E(BOND)=2685.109 E(ANGL)=2230.623 | | E(DIHE)=1471.151 E(IMPR)=197.876 E(VDW )=587.544 E(ELEC)=-17584.974 | | E(HARM)=0.000 E(CDIH)=17.335 E(NCS )=0.000 E(NOE )=29.415 | | 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 550 steps ----------------------- | E(kin)+E(total)=600.443 E(kin)=74.440 temperature=5.082 | | Etotal =563.687 grad(E)=0.661 E(BOND)=73.899 E(ANGL)=103.655 | | E(DIHE)=18.461 E(IMPR)=17.264 E(VDW )=322.297 E(ELEC)=728.233 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=5.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2703.682 E(kin)=7274.659 temperature=496.646 | | Etotal =-9978.341 grad(E)=36.298 E(BOND)=2675.408 E(ANGL)=2268.256 | | E(DIHE)=1465.054 E(IMPR)=204.478 E(VDW )=494.803 E(ELEC)=-17134.075 | | E(HARM)=0.000 E(CDIH)=17.535 E(NCS )=0.000 E(NOE )=30.201 | | 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)=-2696.413 E(kin)=7326.092 temperature=500.157 | | Etotal =-10022.505 grad(E)=35.970 E(BOND)=2703.751 E(ANGL)=2264.585 | | E(DIHE)=1460.946 E(IMPR)=216.079 E(VDW )=453.464 E(ELEC)=-17171.486 | | E(HARM)=0.000 E(CDIH)=20.404 E(NCS )=0.000 E(NOE )=29.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.321 E(kin)=47.826 temperature=3.265 | | Etotal =48.587 grad(E)=0.329 E(BOND)=56.913 E(ANGL)=40.556 | | E(DIHE)=6.255 E(IMPR)=5.708 E(VDW )=19.591 E(ELEC)=22.744 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=4.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3038.418 E(kin)=7298.885 temperature=498.300 | | Etotal =-10337.303 grad(E)=35.634 E(BOND)=2686.663 E(ANGL)=2233.453 | | E(DIHE)=1470.301 E(IMPR)=199.393 E(VDW )=576.371 E(ELEC)=-17550.516 | | E(HARM)=0.000 E(CDIH)=17.591 E(NCS )=0.000 E(NOE )=29.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=584.068 E(kin)=73.058 temperature=4.988 | | Etotal =548.151 grad(E)=0.648 E(BOND)=72.818 E(ANGL)=100.370 | | E(DIHE)=17.990 E(IMPR)=17.356 E(VDW )=310.844 E(ELEC)=706.564 | | E(HARM)=0.000 E(CDIH)=5.429 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 | ------------------------------------------------------------------------------- NBONDS: found 617655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2646.392 E(kin)=7300.485 temperature=498.409 | | Etotal =-9946.877 grad(E)=36.158 E(BOND)=2641.793 E(ANGL)=2329.577 | | E(DIHE)=1470.592 E(IMPR)=202.033 E(VDW )=412.739 E(ELEC)=-17047.783 | | E(HARM)=0.000 E(CDIH)=16.322 E(NCS )=0.000 E(NOE )=27.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2716.088 E(kin)=7318.003 temperature=499.605 | | Etotal =-10034.092 grad(E)=35.887 E(BOND)=2693.222 E(ANGL)=2258.457 | | E(DIHE)=1468.460 E(IMPR)=196.469 E(VDW )=427.135 E(ELEC)=-17127.380 | | E(HARM)=0.000 E(CDIH)=16.571 E(NCS )=0.000 E(NOE )=32.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.288 E(kin)=46.453 temperature=3.171 | | Etotal =59.832 grad(E)=0.284 E(BOND)=43.544 E(ANGL)=42.586 | | E(DIHE)=5.159 E(IMPR)=6.445 E(VDW )=17.263 E(ELEC)=40.397 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=4.345 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3013.623 E(kin)=7300.355 temperature=498.400 | | Etotal =-10313.979 grad(E)=35.653 E(BOND)=2687.167 E(ANGL)=2235.377 | | E(DIHE)=1470.159 E(IMPR)=199.168 E(VDW )=564.891 E(ELEC)=-17517.967 | | E(HARM)=0.000 E(CDIH)=17.513 E(NCS )=0.000 E(NOE )=29.714 | | 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 650 steps ----------------------- | E(kin)+E(total)=567.765 E(kin)=71.546 temperature=4.884 | | Etotal =533.067 grad(E)=0.631 E(BOND)=71.017 E(ANGL)=97.382 | | E(DIHE)=17.350 E(IMPR)=16.789 E(VDW )=301.324 E(ELEC)=688.236 | | E(HARM)=0.000 E(CDIH)=5.297 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 618162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2739.339 E(kin)=7263.294 temperature=495.870 | | Etotal =-10002.634 grad(E)=36.230 E(BOND)=2702.512 E(ANGL)=2297.658 | | E(DIHE)=1473.266 E(IMPR)=192.743 E(VDW )=439.349 E(ELEC)=-17146.694 | | E(HARM)=0.000 E(CDIH)=6.942 E(NCS )=0.000 E(NOE )=31.590 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2679.037 E(kin)=7334.765 temperature=500.749 | | Etotal =-10013.801 grad(E)=35.906 E(BOND)=2702.011 E(ANGL)=2269.305 | | E(DIHE)=1464.384 E(IMPR)=195.124 E(VDW )=479.064 E(ELEC)=-17168.608 | | E(HARM)=0.000 E(CDIH)=16.724 E(NCS )=0.000 E(NOE )=28.195 | | 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)=47.942 E(kin)=43.825 temperature=2.992 | | Etotal =64.881 grad(E)=0.233 E(BOND)=49.765 E(ANGL)=41.769 | | E(DIHE)=6.362 E(IMPR)=8.569 E(VDW )=40.434 E(ELEC)=67.257 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=3.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-2989.724 E(kin)=7302.813 temperature=498.568 | | Etotal =-10292.537 grad(E)=35.671 E(BOND)=2688.228 E(ANGL)=2237.800 | | E(DIHE)=1469.747 E(IMPR)=198.879 E(VDW )=558.761 E(ELEC)=-17493.013 | | E(HARM)=0.000 E(CDIH)=17.456 E(NCS )=0.000 E(NOE )=29.606 | | 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 700 steps ----------------------- | E(kin)+E(total)=554.004 E(kin)=70.490 temperature=4.812 | | Etotal =519.750 grad(E)=0.615 E(BOND)=69.819 E(ANGL)=94.904 | | E(DIHE)=16.871 E(IMPR)=16.373 E(VDW )=291.403 E(ELEC)=669.518 | | E(HARM)=0.000 E(CDIH)=5.297 E(NCS )=0.000 E(NOE )=5.721 | | 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 619166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2638.600 E(kin)=7315.148 temperature=499.410 | | Etotal =-9953.748 grad(E)=35.464 E(BOND)=2666.966 E(ANGL)=2264.776 | | E(DIHE)=1481.412 E(IMPR)=191.763 E(VDW )=407.976 E(ELEC)=-17008.542 | | E(HARM)=0.000 E(CDIH)=22.457 E(NCS )=0.000 E(NOE )=19.444 | | 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)=-2715.261 E(kin)=7311.244 temperature=499.143 | | Etotal =-10026.504 grad(E)=35.788 E(BOND)=2682.541 E(ANGL)=2239.897 | | E(DIHE)=1487.558 E(IMPR)=197.318 E(VDW )=416.474 E(ELEC)=-17089.381 | | E(HARM)=0.000 E(CDIH)=15.208 E(NCS )=0.000 E(NOE )=23.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.091 E(kin)=43.297 temperature=2.956 | | Etotal =56.910 grad(E)=0.253 E(BOND)=32.750 E(ANGL)=35.139 | | E(DIHE)=12.325 E(IMPR)=5.470 E(VDW )=24.074 E(ELEC)=48.911 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=3.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-2971.427 E(kin)=7303.375 temperature=498.606 | | Etotal =-10274.802 grad(E)=35.679 E(BOND)=2687.849 E(ANGL)=2237.940 | | E(DIHE)=1470.934 E(IMPR)=198.775 E(VDW )=549.275 E(ELEC)=-17466.104 | | E(HARM)=0.000 E(CDIH)=17.306 E(NCS )=0.000 E(NOE )=29.224 | | 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 750 steps ----------------------- | E(kin)+E(total)=539.632 E(kin)=69.044 temperature=4.714 | | Etotal =506.705 grad(E)=0.598 E(BOND)=67.995 E(ANGL)=92.135 | | E(DIHE)=17.190 E(IMPR)=15.885 E(VDW )=283.819 E(ELEC)=654.727 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=5.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2651.971 E(kin)=7372.429 temperature=503.320 | | Etotal =-10024.400 grad(E)=35.754 E(BOND)=2689.322 E(ANGL)=2275.041 | | E(DIHE)=1472.573 E(IMPR)=224.065 E(VDW )=347.893 E(ELEC)=-17074.795 | | E(HARM)=0.000 E(CDIH)=17.757 E(NCS )=0.000 E(NOE )=23.743 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2621.342 E(kin)=7327.687 temperature=500.266 | | Etotal =-9949.029 grad(E)=35.885 E(BOND)=2680.090 E(ANGL)=2268.884 | | E(DIHE)=1477.767 E(IMPR)=200.028 E(VDW )=397.763 E(ELEC)=-17019.655 | | E(HARM)=0.000 E(CDIH)=21.082 E(NCS )=0.000 E(NOE )=25.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.564 E(kin)=45.484 temperature=3.105 | | Etotal =52.659 grad(E)=0.215 E(BOND)=54.668 E(ANGL)=46.798 | | E(DIHE)=10.036 E(IMPR)=10.981 E(VDW )=27.938 E(ELEC)=45.860 | | E(HARM)=0.000 E(CDIH)=7.337 E(NCS )=0.000 E(NOE )=3.024 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-2949.546 E(kin)=7304.895 temperature=498.710 | | Etotal =-10254.441 grad(E)=35.692 E(BOND)=2687.364 E(ANGL)=2239.874 | | E(DIHE)=1471.361 E(IMPR)=198.853 E(VDW )=539.805 E(ELEC)=-17438.201 | | E(HARM)=0.000 E(CDIH)=17.542 E(NCS )=0.000 E(NOE )=28.961 | | 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 800 steps ----------------------- | E(kin)+E(total)=529.372 E(kin)=68.066 temperature=4.647 | | Etotal =497.087 grad(E)=0.584 E(BOND)=67.265 E(ANGL)=90.285 | | E(DIHE)=16.914 E(IMPR)=15.627 E(VDW )=277.331 E(ELEC)=643.184 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=5.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2772.577 E(kin)=7327.608 temperature=500.260 | | Etotal =-10100.185 grad(E)=35.640 E(BOND)=2697.658 E(ANGL)=2175.961 | | E(DIHE)=1467.032 E(IMPR)=217.724 E(VDW )=410.489 E(ELEC)=-17120.478 | | E(HARM)=0.000 E(CDIH)=14.885 E(NCS )=0.000 E(NOE )=36.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2718.462 E(kin)=7337.382 temperature=500.928 | | Etotal =-10055.843 grad(E)=35.767 E(BOND)=2666.570 E(ANGL)=2251.123 | | E(DIHE)=1458.403 E(IMPR)=207.134 E(VDW )=387.043 E(ELEC)=-17077.706 | | E(HARM)=0.000 E(CDIH)=17.407 E(NCS )=0.000 E(NOE )=34.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.422 E(kin)=46.511 temperature=3.175 | | Etotal =57.163 grad(E)=0.313 E(BOND)=44.263 E(ANGL)=44.992 | | E(DIHE)=8.608 E(IMPR)=4.790 E(VDW )=31.185 E(ELEC)=46.967 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=8.450 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-2935.953 E(kin)=7306.806 temperature=498.840 | | Etotal =-10242.759 grad(E)=35.696 E(BOND)=2686.141 E(ANGL)=2240.536 | | E(DIHE)=1470.599 E(IMPR)=199.340 E(VDW )=530.819 E(ELEC)=-17416.996 | | E(HARM)=0.000 E(CDIH)=17.534 E(NCS )=0.000 E(NOE )=29.268 | | 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 850 steps ----------------------- | E(kin)+E(total)=516.512 E(kin)=67.425 temperature=4.603 | | Etotal =484.702 grad(E)=0.572 E(BOND)=66.315 E(ANGL)=88.306 | | E(DIHE)=16.820 E(IMPR)=15.329 E(VDW )=271.546 E(ELEC)=629.822 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=6.072 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2786.511 E(kin)=7336.967 temperature=500.899 | | Etotal =-10123.477 grad(E)=35.662 E(BOND)=2599.915 E(ANGL)=2219.226 | | E(DIHE)=1448.162 E(IMPR)=214.522 E(VDW )=450.138 E(ELEC)=-17103.124 | | E(HARM)=0.000 E(CDIH)=20.381 E(NCS )=0.000 E(NOE )=27.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2738.636 E(kin)=7325.962 temperature=500.148 | | Etotal =-10064.598 grad(E)=35.769 E(BOND)=2677.420 E(ANGL)=2237.833 | | E(DIHE)=1455.100 E(IMPR)=217.665 E(VDW )=408.577 E(ELEC)=-17107.345 | | E(HARM)=0.000 E(CDIH)=16.714 E(NCS )=0.000 E(NOE )=29.438 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.064 E(kin)=38.443 temperature=2.625 | | Etotal =43.404 grad(E)=0.172 E(BOND)=40.984 E(ANGL)=33.774 | | E(DIHE)=9.302 E(IMPR)=8.038 E(VDW )=20.076 E(ELEC)=39.075 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=4.380 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2924.991 E(kin)=7307.870 temperature=498.913 | | Etotal =-10232.861 grad(E)=35.700 E(BOND)=2685.656 E(ANGL)=2240.385 | | E(DIHE)=1469.738 E(IMPR)=200.358 E(VDW )=524.028 E(ELEC)=-17399.793 | | E(HARM)=0.000 E(CDIH)=17.489 E(NCS )=0.000 E(NOE )=29.277 | | 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 900 steps ----------------------- | E(kin)+E(total)=504.017 E(kin)=66.294 temperature=4.526 | | Etotal =472.921 grad(E)=0.557 E(BOND)=65.197 E(ANGL)=86.189 | | E(DIHE)=16.870 E(IMPR)=15.593 E(VDW )=265.419 E(ELEC)=616.242 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=5.991 | | 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 628649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2782.730 E(kin)=7335.896 temperature=500.826 | | Etotal =-10118.627 grad(E)=35.768 E(BOND)=2696.908 E(ANGL)=2214.701 | | E(DIHE)=1429.903 E(IMPR)=198.166 E(VDW )=530.468 E(ELEC)=-17238.588 | | E(HARM)=0.000 E(CDIH)=15.986 E(NCS )=0.000 E(NOE )=33.830 | | 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)=-2737.450 E(kin)=7323.863 temperature=500.005 | | Etotal =-10061.313 grad(E)=35.747 E(BOND)=2677.352 E(ANGL)=2252.828 | | E(DIHE)=1448.605 E(IMPR)=211.302 E(VDW )=495.935 E(ELEC)=-17187.881 | | E(HARM)=0.000 E(CDIH)=14.974 E(NCS )=0.000 E(NOE )=25.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.831 E(kin)=46.068 temperature=3.145 | | Etotal =51.116 grad(E)=0.173 E(BOND)=44.426 E(ANGL)=38.558 | | E(DIHE)=8.373 E(IMPR)=6.262 E(VDW )=27.841 E(ELEC)=47.472 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=4.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2915.120 E(kin)=7308.712 temperature=498.970 | | Etotal =-10223.832 grad(E)=35.703 E(BOND)=2685.219 E(ANGL)=2241.040 | | E(DIHE)=1468.625 E(IMPR)=200.934 E(VDW )=522.549 E(ELEC)=-17388.640 | | E(HARM)=0.000 E(CDIH)=17.356 E(NCS )=0.000 E(NOE )=29.082 | | 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 950 steps ----------------------- | E(kin)+E(total)=492.409 E(kin)=65.484 temperature=4.471 | | Etotal =462.047 grad(E)=0.544 E(BOND)=64.298 E(ANGL)=84.401 | | E(DIHE)=17.192 E(IMPR)=15.439 E(VDW )=258.495 E(ELEC)=601.768 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=5.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2753.783 E(kin)=7294.918 temperature=498.029 | | Etotal =-10048.701 grad(E)=35.718 E(BOND)=2662.004 E(ANGL)=2209.999 | | E(DIHE)=1456.483 E(IMPR)=215.524 E(VDW )=416.928 E(ELEC)=-17051.130 | | E(HARM)=0.000 E(CDIH)=21.980 E(NCS )=0.000 E(NOE )=19.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2735.126 E(kin)=7318.911 temperature=499.667 | | Etotal =-10054.037 grad(E)=35.717 E(BOND)=2660.202 E(ANGL)=2237.552 | | E(DIHE)=1447.646 E(IMPR)=210.038 E(VDW )=436.298 E(ELEC)=-17098.520 | | E(HARM)=0.000 E(CDIH)=17.854 E(NCS )=0.000 E(NOE )=34.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.614 E(kin)=44.182 temperature=3.016 | | Etotal =51.510 grad(E)=0.175 E(BOND)=38.314 E(ANGL)=26.705 | | E(DIHE)=8.465 E(IMPR)=7.902 E(VDW )=56.097 E(ELEC)=74.681 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=5.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2906.121 E(kin)=7309.222 temperature=499.005 | | Etotal =-10215.342 grad(E)=35.704 E(BOND)=2683.968 E(ANGL)=2240.866 | | E(DIHE)=1467.577 E(IMPR)=201.389 E(VDW )=518.237 E(ELEC)=-17374.134 | | E(HARM)=0.000 E(CDIH)=17.381 E(NCS )=0.000 E(NOE )=29.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=481.615 E(kin)=64.624 temperature=4.412 | | Etotal =452.013 grad(E)=0.532 E(BOND)=63.488 E(ANGL)=82.483 | | E(DIHE)=17.472 E(IMPR)=15.281 E(VDW )=252.961 E(ELEC)=590.166 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=6.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2815.889 E(kin)=7305.307 temperature=498.738 | | Etotal =-10121.196 grad(E)=35.458 E(BOND)=2663.532 E(ANGL)=2177.741 | | E(DIHE)=1466.532 E(IMPR)=213.161 E(VDW )=448.629 E(ELEC)=-17142.371 | | E(HARM)=0.000 E(CDIH)=19.643 E(NCS )=0.000 E(NOE )=31.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2778.000 E(kin)=7332.040 temperature=500.563 | | Etotal =-10110.040 grad(E)=35.657 E(BOND)=2652.486 E(ANGL)=2231.518 | | E(DIHE)=1462.384 E(IMPR)=216.674 E(VDW )=433.927 E(ELEC)=-17152.919 | | E(HARM)=0.000 E(CDIH)=17.416 E(NCS )=0.000 E(NOE )=28.475 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.657 E(kin)=34.737 temperature=2.372 | | Etotal =41.059 grad(E)=0.251 E(BOND)=42.741 E(ANGL)=32.317 | | E(DIHE)=7.526 E(IMPR)=10.486 E(VDW )=31.236 E(ELEC)=41.297 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=8.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2900.020 E(kin)=7310.308 temperature=499.079 | | Etotal =-10210.328 grad(E)=35.701 E(BOND)=2682.469 E(ANGL)=2240.421 | | E(DIHE)=1467.329 E(IMPR)=202.117 E(VDW )=514.222 E(ELEC)=-17363.600 | | E(HARM)=0.000 E(CDIH)=17.383 E(NCS )=0.000 E(NOE )=29.330 | | 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 1050 steps ----------------------- | E(kin)+E(total)=470.824 E(kin)=63.706 temperature=4.349 | | Etotal =441.780 grad(E)=0.522 E(BOND)=63.013 E(ANGL)=80.828 | | E(DIHE)=17.166 E(IMPR)=15.434 E(VDW )=247.611 E(ELEC)=577.936 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=6.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2691.396 E(kin)=7374.602 temperature=503.469 | | Etotal =-10065.998 grad(E)=35.464 E(BOND)=2607.602 E(ANGL)=2282.759 | | E(DIHE)=1466.687 E(IMPR)=219.043 E(VDW )=476.156 E(ELEC)=-17165.802 | | E(HARM)=0.000 E(CDIH)=24.364 E(NCS )=0.000 E(NOE )=23.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2757.990 E(kin)=7309.502 temperature=499.024 | | Etotal =-10067.491 grad(E)=35.630 E(BOND)=2656.230 E(ANGL)=2226.313 | | E(DIHE)=1481.658 E(IMPR)=209.964 E(VDW )=471.755 E(ELEC)=-17160.568 | | E(HARM)=0.000 E(CDIH)=21.478 E(NCS )=0.000 E(NOE )=25.678 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.787 E(kin)=44.145 temperature=3.014 | | Etotal =55.877 grad(E)=0.186 E(BOND)=38.428 E(ANGL)=51.917 | | E(DIHE)=10.521 E(IMPR)=3.865 E(VDW )=31.452 E(ELEC)=29.916 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=3.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2893.564 E(kin)=7310.272 temperature=499.077 | | Etotal =-10203.835 grad(E)=35.698 E(BOND)=2681.276 E(ANGL)=2239.780 | | E(DIHE)=1467.981 E(IMPR)=202.474 E(VDW )=512.292 E(ELEC)=-17354.371 | | E(HARM)=0.000 E(CDIH)=17.569 E(NCS )=0.000 E(NOE )=29.164 | | 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 1100 steps ----------------------- | E(kin)+E(total)=461.023 E(kin)=62.949 temperature=4.298 | | Etotal =432.811 grad(E)=0.511 E(BOND)=62.347 E(ANGL)=79.796 | | E(DIHE)=17.182 E(IMPR)=15.190 E(VDW )=242.172 E(ELEC)=566.266 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=6.137 | | 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 635976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2765.064 E(kin)=7370.545 temperature=503.192 | | Etotal =-10135.609 grad(E)=35.437 E(BOND)=2629.112 E(ANGL)=2163.779 | | E(DIHE)=1458.495 E(IMPR)=188.512 E(VDW )=423.227 E(ELEC)=-17045.917 | | E(HARM)=0.000 E(CDIH)=18.362 E(NCS )=0.000 E(NOE )=28.821 | | 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)=-2770.974 E(kin)=7333.364 temperature=500.653 | | Etotal =-10104.338 grad(E)=35.505 E(BOND)=2647.742 E(ANGL)=2217.188 | | E(DIHE)=1457.296 E(IMPR)=204.977 E(VDW )=443.780 E(ELEC)=-17121.519 | | E(HARM)=0.000 E(CDIH)=20.738 E(NCS )=0.000 E(NOE )=25.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.408 E(kin)=40.862 temperature=2.790 | | Etotal =47.033 grad(E)=0.207 E(BOND)=37.742 E(ANGL)=36.776 | | E(DIHE)=6.460 E(IMPR)=7.069 E(VDW )=34.249 E(ELEC)=44.910 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=7.517 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2888.234 E(kin)=7311.276 temperature=499.145 | | Etotal =-10199.509 grad(E)=35.690 E(BOND)=2679.818 E(ANGL)=2238.797 | | E(DIHE)=1467.516 E(IMPR)=202.583 E(VDW )=509.313 E(ELEC)=-17344.247 | | E(HARM)=0.000 E(CDIH)=17.707 E(NCS )=0.000 E(NOE )=29.003 | | 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 1150 steps ----------------------- | E(kin)+E(total)=451.657 E(kin)=62.330 temperature=4.255 | | Etotal =423.897 grad(E)=0.504 E(BOND)=61.862 E(ANGL)=78.553 | | E(DIHE)=16.998 E(IMPR)=14.938 E(VDW )=237.369 E(ELEC)=555.930 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=6.249 | | 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 636989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2905.023 E(kin)=7317.900 temperature=499.598 | | Etotal =-10222.923 grad(E)=35.306 E(BOND)=2639.270 E(ANGL)=2179.351 | | E(DIHE)=1446.095 E(IMPR)=204.891 E(VDW )=508.727 E(ELEC)=-17254.273 | | E(HARM)=0.000 E(CDIH)=13.711 E(NCS )=0.000 E(NOE )=39.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2814.515 E(kin)=7340.160 temperature=501.117 | | Etotal =-10154.675 grad(E)=35.411 E(BOND)=2633.391 E(ANGL)=2214.096 | | E(DIHE)=1444.624 E(IMPR)=196.861 E(VDW )=501.402 E(ELEC)=-17192.109 | | E(HARM)=0.000 E(CDIH)=14.048 E(NCS )=0.000 E(NOE )=33.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.379 E(kin)=43.909 temperature=2.998 | | Etotal =62.765 grad(E)=0.156 E(BOND)=41.607 E(ANGL)=30.817 | | E(DIHE)=7.780 E(IMPR)=4.561 E(VDW )=32.034 E(ELEC)=70.176 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=8.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2885.162 E(kin)=7312.479 temperature=499.228 | | Etotal =-10197.641 grad(E)=35.678 E(BOND)=2677.884 E(ANGL)=2237.768 | | E(DIHE)=1466.562 E(IMPR)=202.344 E(VDW )=508.983 E(ELEC)=-17337.908 | | E(HARM)=0.000 E(CDIH)=17.554 E(NCS )=0.000 E(NOE )=29.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=442.473 E(kin)=61.942 temperature=4.229 | | Etotal =415.266 grad(E)=0.497 E(BOND)=61.852 E(ANGL)=77.314 | | E(DIHE)=17.331 E(IMPR)=14.698 E(VDW )=232.468 E(ELEC)=545.262 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=6.427 | | 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 637240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2778.151 E(kin)=7323.020 temperature=499.947 | | Etotal =-10101.171 grad(E)=35.505 E(BOND)=2663.862 E(ANGL)=2177.773 | | E(DIHE)=1444.836 E(IMPR)=222.830 E(VDW )=537.327 E(ELEC)=-17204.445 | | E(HARM)=0.000 E(CDIH)=19.715 E(NCS )=0.000 E(NOE )=36.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2855.193 E(kin)=7308.064 temperature=498.926 | | Etotal =-10163.258 grad(E)=35.410 E(BOND)=2627.933 E(ANGL)=2178.039 | | E(DIHE)=1451.496 E(IMPR)=207.487 E(VDW )=497.747 E(ELEC)=-17179.149 | | E(HARM)=0.000 E(CDIH)=18.885 E(NCS )=0.000 E(NOE )=34.306 | | 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 50 steps ----------------------- | E(kin)+E(total)=49.021 E(kin)=43.577 temperature=2.975 | | Etotal =66.837 grad(E)=0.235 E(BOND)=42.416 E(ANGL)=32.311 | | E(DIHE)=5.599 E(IMPR)=7.431 E(VDW )=24.842 E(ELEC)=51.217 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=6.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2883.963 E(kin)=7312.303 temperature=499.216 | | Etotal =-10196.266 grad(E)=35.667 E(BOND)=2675.886 E(ANGL)=2235.379 | | E(DIHE)=1465.960 E(IMPR)=202.550 E(VDW )=508.534 E(ELEC)=-17331.557 | | E(HARM)=0.000 E(CDIH)=17.608 E(NCS )=0.000 E(NOE )=29.376 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=433.684 E(kin)=61.319 temperature=4.186 | | Etotal =407.151 grad(E)=0.492 E(BOND)=61.971 E(ANGL)=76.923 | | E(DIHE)=17.271 E(IMPR)=14.512 E(VDW )=227.836 E(ELEC)=535.248 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=6.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2733.948 E(kin)=7334.845 temperature=500.755 | | Etotal =-10068.794 grad(E)=35.415 E(BOND)=2659.850 E(ANGL)=2162.720 | | E(DIHE)=1463.642 E(IMPR)=206.722 E(VDW )=441.906 E(ELEC)=-17058.504 | | E(HARM)=0.000 E(CDIH)=20.834 E(NCS )=0.000 E(NOE )=34.036 | | 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)=-2756.462 E(kin)=7318.883 temperature=499.665 | | Etotal =-10075.345 grad(E)=35.446 E(BOND)=2637.303 E(ANGL)=2207.782 | | E(DIHE)=1455.431 E(IMPR)=202.037 E(VDW )=449.660 E(ELEC)=-17074.608 | | E(HARM)=0.000 E(CDIH)=17.937 E(NCS )=0.000 E(NOE )=29.113 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.813 E(kin)=42.631 temperature=2.910 | | Etotal =44.682 grad(E)=0.165 E(BOND)=42.338 E(ANGL)=32.187 | | E(DIHE)=6.839 E(IMPR)=7.049 E(VDW )=63.234 E(ELEC)=67.405 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=4.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2879.059 E(kin)=7312.556 temperature=499.233 | | Etotal =-10191.615 grad(E)=35.659 E(BOND)=2674.402 E(ANGL)=2234.317 | | E(DIHE)=1465.555 E(IMPR)=202.530 E(VDW )=506.270 E(ELEC)=-17321.675 | | E(HARM)=0.000 E(CDIH)=17.620 E(NCS )=0.000 E(NOE )=29.365 | | 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 1300 steps ----------------------- | E(kin)+E(total)=425.994 E(kin)=60.720 temperature=4.145 | | Etotal =400.017 grad(E)=0.486 E(BOND)=61.779 E(ANGL)=75.878 | | E(DIHE)=17.109 E(IMPR)=14.298 E(VDW )=224.042 E(ELEC)=527.341 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=6.434 | | 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 636410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2743.858 E(kin)=7378.559 temperature=503.739 | | Etotal =-10122.417 grad(E)=34.892 E(BOND)=2608.883 E(ANGL)=2192.671 | | E(DIHE)=1449.609 E(IMPR)=203.210 E(VDW )=463.318 E(ELEC)=-17086.613 | | E(HARM)=0.000 E(CDIH)=20.255 E(NCS )=0.000 E(NOE )=26.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2775.054 E(kin)=7325.084 temperature=500.088 | | Etotal =-10100.138 grad(E)=35.410 E(BOND)=2623.558 E(ANGL)=2220.697 | | E(DIHE)=1442.178 E(IMPR)=209.751 E(VDW )=442.578 E(ELEC)=-17083.155 | | E(HARM)=0.000 E(CDIH)=20.454 E(NCS )=0.000 E(NOE )=23.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.501 E(kin)=50.510 temperature=3.448 | | Etotal =59.306 grad(E)=0.219 E(BOND)=29.528 E(ANGL)=37.700 | | E(DIHE)=10.739 E(IMPR)=3.835 E(VDW )=28.657 E(ELEC)=41.097 | | E(HARM)=0.000 E(CDIH)=7.027 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 1350 steps ----------------------------- | E(kin)+E(total)=-2875.207 E(kin)=7313.020 temperature=499.265 | | Etotal =-10188.227 grad(E)=35.650 E(BOND)=2672.519 E(ANGL)=2233.813 | | E(DIHE)=1464.689 E(IMPR)=202.798 E(VDW )=503.911 E(ELEC)=-17312.841 | | E(HARM)=0.000 E(CDIH)=17.725 E(NCS )=0.000 E(NOE )=29.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=418.561 E(kin)=60.419 temperature=4.125 | | Etotal =393.085 grad(E)=0.481 E(BOND)=61.643 E(ANGL)=74.857 | | E(DIHE)=17.483 E(IMPR)=14.116 E(VDW )=220.252 E(ELEC)=519.500 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=6.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2649.429 E(kin)=7341.491 temperature=501.208 | | Etotal =-9990.921 grad(E)=35.348 E(BOND)=2660.183 E(ANGL)=2192.976 | | E(DIHE)=1449.655 E(IMPR)=198.270 E(VDW )=399.533 E(ELEC)=-16947.177 | | E(HARM)=0.000 E(CDIH)=25.729 E(NCS )=0.000 E(NOE )=29.910 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2716.670 E(kin)=7312.053 temperature=499.199 | | Etotal =-10028.723 grad(E)=35.439 E(BOND)=2618.936 E(ANGL)=2220.623 | | E(DIHE)=1447.106 E(IMPR)=205.506 E(VDW )=422.603 E(ELEC)=-16991.839 | | E(HARM)=0.000 E(CDIH)=20.457 E(NCS )=0.000 E(NOE )=27.887 | | 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)=35.521 E(kin)=41.647 temperature=2.843 | | Etotal =56.349 grad(E)=0.225 E(BOND)=37.416 E(ANGL)=31.591 | | E(DIHE)=8.185 E(IMPR)=9.846 E(VDW )=19.254 E(ELEC)=41.663 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=4.673 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2869.545 E(kin)=7312.985 temperature=499.262 | | Etotal =-10182.531 grad(E)=35.642 E(BOND)=2670.605 E(ANGL)=2233.342 | | E(DIHE)=1464.061 E(IMPR)=202.894 E(VDW )=501.007 E(ELEC)=-17301.376 | | E(HARM)=0.000 E(CDIH)=17.823 E(NCS )=0.000 E(NOE )=29.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=412.125 E(kin)=59.851 temperature=4.086 | | Etotal =387.282 grad(E)=0.476 E(BOND)=61.749 E(ANGL)=73.791 | | E(DIHE)=17.543 E(IMPR)=13.995 E(VDW )=216.839 E(ELEC)=513.666 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=6.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2704.233 E(kin)=7321.045 temperature=499.812 | | Etotal =-10025.279 grad(E)=35.523 E(BOND)=2632.410 E(ANGL)=2255.483 | | E(DIHE)=1457.333 E(IMPR)=188.238 E(VDW )=383.250 E(ELEC)=-16991.430 | | E(HARM)=0.000 E(CDIH)=21.349 E(NCS )=0.000 E(NOE )=28.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2687.206 E(kin)=7331.491 temperature=500.526 | | Etotal =-10018.698 grad(E)=35.410 E(BOND)=2613.241 E(ANGL)=2217.831 | | E(DIHE)=1458.309 E(IMPR)=198.405 E(VDW )=368.745 E(ELEC)=-16927.897 | | E(HARM)=0.000 E(CDIH)=17.453 E(NCS )=0.000 E(NOE )=35.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.210 E(kin)=39.557 temperature=2.701 | | Etotal =38.692 grad(E)=0.126 E(BOND)=36.849 E(ANGL)=33.866 | | E(DIHE)=6.758 E(IMPR)=7.436 E(VDW )=22.009 E(ELEC)=34.456 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=5.404 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2863.258 E(kin)=7313.623 temperature=499.306 | | Etotal =-10176.881 grad(E)=35.634 E(BOND)=2668.627 E(ANGL)=2232.807 | | E(DIHE)=1463.863 E(IMPR)=202.740 E(VDW )=496.446 E(ELEC)=-17288.498 | | E(HARM)=0.000 E(CDIH)=17.810 E(NCS )=0.000 E(NOE )=29.324 | | 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 1450 steps ----------------------- | E(kin)+E(total)=406.341 E(kin)=59.363 temperature=4.053 | | Etotal =381.786 grad(E)=0.470 E(BOND)=61.951 E(ANGL)=72.834 | | E(DIHE)=17.316 E(IMPR)=13.845 E(VDW )=214.469 E(ELEC)=509.352 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=6.452 | | 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 633761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2643.293 E(kin)=7264.133 temperature=495.927 | | Etotal =-9907.426 grad(E)=35.427 E(BOND)=2556.077 E(ANGL)=2321.738 | | E(DIHE)=1454.759 E(IMPR)=224.112 E(VDW )=387.253 E(ELEC)=-16902.309 | | E(HARM)=0.000 E(CDIH)=13.829 E(NCS )=0.000 E(NOE )=37.116 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2745.508 E(kin)=7313.209 temperature=499.277 | | Etotal =-10058.717 grad(E)=35.280 E(BOND)=2594.685 E(ANGL)=2219.482 | | E(DIHE)=1442.288 E(IMPR)=211.932 E(VDW )=361.780 E(ELEC)=-16932.187 | | E(HARM)=0.000 E(CDIH)=16.770 E(NCS )=0.000 E(NOE )=26.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.957 E(kin)=49.787 temperature=3.399 | | Etotal =70.430 grad(E)=0.201 E(BOND)=40.223 E(ANGL)=45.203 | | E(DIHE)=7.957 E(IMPR)=10.865 E(VDW )=37.115 E(ELEC)=59.131 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=4.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2859.333 E(kin)=7313.609 temperature=499.305 | | Etotal =-10172.942 grad(E)=35.622 E(BOND)=2666.162 E(ANGL)=2232.363 | | E(DIHE)=1463.143 E(IMPR)=203.046 E(VDW )=491.957 E(ELEC)=-17276.621 | | E(HARM)=0.000 E(CDIH)=17.775 E(NCS )=0.000 E(NOE )=29.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=400.127 E(kin)=59.069 temperature=4.033 | | Etotal =376.187 grad(E)=0.468 E(BOND)=62.770 E(ANGL)=72.124 | | E(DIHE)=17.520 E(IMPR)=13.855 E(VDW )=212.353 E(ELEC)=504.974 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=6.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2578.627 E(kin)=7270.113 temperature=496.335 | | Etotal =-9848.740 grad(E)=35.612 E(BOND)=2570.827 E(ANGL)=2307.888 | | E(DIHE)=1463.297 E(IMPR)=226.176 E(VDW )=328.476 E(ELEC)=-16795.448 | | E(HARM)=0.000 E(CDIH)=21.665 E(NCS )=0.000 E(NOE )=28.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2588.258 E(kin)=7316.963 temperature=499.534 | | Etotal =-9905.220 grad(E)=35.504 E(BOND)=2617.252 E(ANGL)=2242.752 | | E(DIHE)=1455.057 E(IMPR)=220.950 E(VDW )=385.954 E(ELEC)=-16874.905 | | E(HARM)=0.000 E(CDIH)=19.124 E(NCS )=0.000 E(NOE )=28.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.685 E(kin)=38.194 temperature=2.608 | | Etotal =43.092 grad(E)=0.163 E(BOND)=42.295 E(ANGL)=21.229 | | E(DIHE)=8.777 E(IMPR)=7.836 E(VDW )=49.150 E(ELEC)=49.884 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=7.180 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2850.588 E(kin)=7313.718 temperature=499.312 | | Etotal =-10164.306 grad(E)=35.619 E(BOND)=2664.584 E(ANGL)=2232.698 | | E(DIHE)=1462.883 E(IMPR)=203.624 E(VDW )=488.538 E(ELEC)=-17263.662 | | E(HARM)=0.000 E(CDIH)=17.819 E(NCS )=0.000 E(NOE )=29.211 | | 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 1550 steps ----------------------- | E(kin)+E(total)=396.557 E(kin)=58.515 temperature=3.995 | | Etotal =373.161 grad(E)=0.461 E(BOND)=62.812 E(ANGL)=71.077 | | E(DIHE)=17.366 E(IMPR)=14.062 E(VDW )=209.924 E(ELEC)=501.887 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=6.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2617.107 E(kin)=7293.340 temperature=497.921 | | Etotal =-9910.448 grad(E)=35.641 E(BOND)=2650.621 E(ANGL)=2205.400 | | E(DIHE)=1442.964 E(IMPR)=213.240 E(VDW )=410.284 E(ELEC)=-16883.101 | | E(HARM)=0.000 E(CDIH)=14.527 E(NCS )=0.000 E(NOE )=35.618 | | 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)=-2619.757 E(kin)=7329.645 temperature=500.400 | | Etotal =-9949.402 grad(E)=35.449 E(BOND)=2618.693 E(ANGL)=2203.962 | | E(DIHE)=1452.382 E(IMPR)=220.404 E(VDW )=380.290 E(ELEC)=-16864.193 | | E(HARM)=0.000 E(CDIH)=15.154 E(NCS )=0.000 E(NOE )=23.906 | | 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)=38.907 E(kin)=51.402 temperature=3.509 | | Etotal =57.292 grad(E)=0.212 E(BOND)=37.467 E(ANGL)=42.176 | | E(DIHE)=6.593 E(IMPR)=8.254 E(VDW )=35.535 E(ELEC)=28.465 | | E(HARM)=0.000 E(CDIH)=5.206 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2843.375 E(kin)=7314.215 temperature=499.346 | | Etotal =-10157.590 grad(E)=35.613 E(BOND)=2663.150 E(ANGL)=2231.800 | | E(DIHE)=1462.554 E(IMPR)=204.148 E(VDW )=485.155 E(ELEC)=-17251.179 | | E(HARM)=0.000 E(CDIH)=17.736 E(NCS )=0.000 E(NOE )=29.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=392.432 E(kin)=58.371 temperature=3.985 | | Etotal =369.322 grad(E)=0.457 E(BOND)=62.687 E(ANGL)=70.531 | | E(DIHE)=17.229 E(IMPR)=14.220 E(VDW )=207.570 E(ELEC)=498.874 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=6.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2568.638 E(kin)=7406.581 temperature=505.652 | | Etotal =-9975.219 grad(E)=35.469 E(BOND)=2643.408 E(ANGL)=2167.844 | | E(DIHE)=1447.384 E(IMPR)=212.223 E(VDW )=425.939 E(ELEC)=-16913.260 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=34.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2636.320 E(kin)=7320.579 temperature=499.781 | | Etotal =-9956.899 grad(E)=35.408 E(BOND)=2614.281 E(ANGL)=2205.654 | | E(DIHE)=1447.315 E(IMPR)=205.943 E(VDW )=391.594 E(ELEC)=-16871.264 | | E(HARM)=0.000 E(CDIH)=15.185 E(NCS )=0.000 E(NOE )=34.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.988 E(kin)=48.727 temperature=3.327 | | Etotal =62.459 grad(E)=0.180 E(BOND)=52.064 E(ANGL)=48.559 | | E(DIHE)=4.828 E(IMPR)=7.767 E(VDW )=19.272 E(ELEC)=20.587 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=6.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2837.101 E(kin)=7314.408 temperature=499.359 | | Etotal =-10151.509 grad(E)=35.607 E(BOND)=2661.669 E(ANGL)=2231.008 | | E(DIHE)=1462.093 E(IMPR)=204.202 E(VDW )=482.320 E(ELEC)=-17239.666 | | E(HARM)=0.000 E(CDIH)=17.658 E(NCS )=0.000 E(NOE )=29.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=388.139 E(kin)=58.113 temperature=3.967 | | Etotal =365.468 grad(E)=0.452 E(BOND)=62.952 E(ANGL)=70.110 | | E(DIHE)=17.187 E(IMPR)=14.072 E(VDW )=205.056 E(ELEC)=495.568 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=6.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2652.608 E(kin)=7298.341 temperature=498.262 | | Etotal =-9950.949 grad(E)=35.649 E(BOND)=2571.387 E(ANGL)=2263.382 | | E(DIHE)=1438.369 E(IMPR)=214.097 E(VDW )=462.073 E(ELEC)=-16950.303 | | E(HARM)=0.000 E(CDIH)=18.244 E(NCS )=0.000 E(NOE )=31.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2610.306 E(kin)=7332.002 temperature=500.560 | | Etotal =-9942.308 grad(E)=35.477 E(BOND)=2611.849 E(ANGL)=2221.438 | | E(DIHE)=1447.721 E(IMPR)=216.397 E(VDW )=458.578 E(ELEC)=-16945.681 | | E(HARM)=0.000 E(CDIH)=17.345 E(NCS )=0.000 E(NOE )=30.044 | | 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)=19.600 E(kin)=40.968 temperature=2.797 | | Etotal =43.845 grad(E)=0.193 E(BOND)=39.626 E(ANGL)=25.614 | | E(DIHE)=7.223 E(IMPR)=4.358 E(VDW )=13.342 E(ELEC)=22.162 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=4.343 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2830.430 E(kin)=7314.926 temperature=499.395 | | Etotal =-10145.356 grad(E)=35.603 E(BOND)=2660.204 E(ANGL)=2230.726 | | E(DIHE)=1461.670 E(IMPR)=204.561 E(VDW )=481.621 E(ELEC)=-17231.020 | | E(HARM)=0.000 E(CDIH)=17.649 E(NCS )=0.000 E(NOE )=29.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=384.319 E(kin)=57.758 temperature=3.943 | | Etotal =361.862 grad(E)=0.447 E(BOND)=62.955 E(ANGL)=69.230 | | E(DIHE)=17.150 E(IMPR)=14.035 E(VDW )=202.071 E(ELEC)=490.761 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=6.502 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2581.843 E(kin)=7362.813 temperature=502.664 | | Etotal =-9944.655 grad(E)=35.526 E(BOND)=2542.587 E(ANGL)=2235.736 | | E(DIHE)=1474.095 E(IMPR)=204.125 E(VDW )=378.224 E(ELEC)=-16830.373 | | E(HARM)=0.000 E(CDIH)=16.158 E(NCS )=0.000 E(NOE )=34.793 | | 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)=-2639.741 E(kin)=7317.005 temperature=499.537 | | Etotal =-9956.746 grad(E)=35.345 E(BOND)=2583.788 E(ANGL)=2235.775 | | E(DIHE)=1454.642 E(IMPR)=211.642 E(VDW )=371.474 E(ELEC)=-16866.029 | | E(HARM)=0.000 E(CDIH)=23.294 E(NCS )=0.000 E(NOE )=28.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.852 E(kin)=43.074 temperature=2.941 | | Etotal =54.431 grad(E)=0.255 E(BOND)=38.257 E(ANGL)=31.942 | | E(DIHE)=11.554 E(IMPR)=5.980 E(VDW )=42.422 E(ELEC)=64.907 | | E(HARM)=0.000 E(CDIH)=6.193 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2824.982 E(kin)=7314.985 temperature=499.399 | | Etotal =-10139.967 grad(E)=35.596 E(BOND)=2658.021 E(ANGL)=2230.871 | | E(DIHE)=1461.469 E(IMPR)=204.763 E(VDW )=478.474 E(ELEC)=-17220.591 | | E(HARM)=0.000 E(CDIH)=17.810 E(NCS )=0.000 E(NOE )=29.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=380.162 E(kin)=57.392 temperature=3.918 | | Etotal =358.155 grad(E)=0.445 E(BOND)=63.671 E(ANGL)=68.452 | | E(DIHE)=17.056 E(IMPR)=13.920 E(VDW )=200.135 E(ELEC)=487.630 | | E(HARM)=0.000 E(CDIH)=5.568 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 | ------------------------------------------------------------------------------- NBONDS: found 628226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2518.573 E(kin)=7290.371 temperature=497.718 | | Etotal =-9808.943 grad(E)=35.681 E(BOND)=2687.632 E(ANGL)=2200.773 | | E(DIHE)=1456.756 E(IMPR)=202.207 E(VDW )=400.723 E(ELEC)=-16806.637 | | E(HARM)=0.000 E(CDIH)=22.200 E(NCS )=0.000 E(NOE )=27.402 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2609.998 E(kin)=7314.821 temperature=499.388 | | Etotal =-9924.819 grad(E)=35.312 E(BOND)=2597.839 E(ANGL)=2209.854 | | E(DIHE)=1458.382 E(IMPR)=206.403 E(VDW )=360.151 E(ELEC)=-16815.539 | | E(HARM)=0.000 E(CDIH)=19.850 E(NCS )=0.000 E(NOE )=38.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.459 E(kin)=56.021 temperature=3.825 | | Etotal =75.221 grad(E)=0.358 E(BOND)=41.874 E(ANGL)=37.706 | | E(DIHE)=5.976 E(IMPR)=5.320 E(VDW )=29.955 E(ELEC)=36.018 | | E(HARM)=0.000 E(CDIH)=5.463 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 1800 steps ----------------------------- | E(kin)+E(total)=-2819.010 E(kin)=7314.981 temperature=499.398 | | Etotal =-10133.991 grad(E)=35.588 E(BOND)=2656.349 E(ANGL)=2230.287 | | E(DIHE)=1461.383 E(IMPR)=204.809 E(VDW )=475.188 E(ELEC)=-17209.340 | | E(HARM)=0.000 E(CDIH)=17.867 E(NCS )=0.000 E(NOE )=29.466 | | 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 1800 steps ----------------------- | E(kin)+E(total)=376.575 E(kin)=57.354 temperature=3.916 | | Etotal =355.133 grad(E)=0.445 E(BOND)=63.937 E(ANGL)=67.875 | | E(DIHE)=16.855 E(IMPR)=13.757 E(VDW )=198.355 E(ELEC)=485.432 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=6.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2486.529 E(kin)=7411.442 temperature=505.984 | | Etotal =-9897.971 grad(E)=34.787 E(BOND)=2585.808 E(ANGL)=2210.574 | | E(DIHE)=1457.105 E(IMPR)=209.139 E(VDW )=344.764 E(ELEC)=-16755.000 | | E(HARM)=0.000 E(CDIH)=14.803 E(NCS )=0.000 E(NOE )=34.838 | | 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)=-2497.439 E(kin)=7320.774 temperature=499.794 | | Etotal =-9818.213 grad(E)=35.416 E(BOND)=2606.704 E(ANGL)=2192.693 | | E(DIHE)=1468.732 E(IMPR)=202.329 E(VDW )=389.429 E(ELEC)=-16725.647 | | E(HARM)=0.000 E(CDIH)=17.525 E(NCS )=0.000 E(NOE )=30.022 | | 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)=23.016 E(kin)=50.442 temperature=3.444 | | Etotal =53.984 grad(E)=0.380 E(BOND)=30.689 E(ANGL)=40.130 | | E(DIHE)=9.667 E(IMPR)=8.426 E(VDW )=25.880 E(ELEC)=29.598 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=8.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2810.319 E(kin)=7315.137 temperature=499.409 | | Etotal =-10125.456 grad(E)=35.583 E(BOND)=2655.007 E(ANGL)=2229.271 | | E(DIHE)=1461.582 E(IMPR)=204.742 E(VDW )=472.870 E(ELEC)=-17196.267 | | E(HARM)=0.000 E(CDIH)=17.858 E(NCS )=0.000 E(NOE )=29.481 | | 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 1850 steps ----------------------- | E(kin)+E(total)=375.113 E(kin)=57.186 temperature=3.904 | | Etotal =354.135 grad(E)=0.445 E(BOND)=63.779 E(ANGL)=67.551 | | E(DIHE)=16.743 E(IMPR)=13.646 E(VDW )=196.195 E(ELEC)=485.234 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=6.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2550.496 E(kin)=7272.654 temperature=496.509 | | Etotal =-9823.150 grad(E)=35.031 E(BOND)=2594.341 E(ANGL)=2218.502 | | E(DIHE)=1449.559 E(IMPR)=230.356 E(VDW )=384.450 E(ELEC)=-16749.190 | | E(HARM)=0.000 E(CDIH)=26.507 E(NCS )=0.000 E(NOE )=22.325 | | 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)=-2555.588 E(kin)=7328.407 temperature=500.315 | | Etotal =-9883.995 grad(E)=35.364 E(BOND)=2588.043 E(ANGL)=2212.349 | | E(DIHE)=1450.206 E(IMPR)=215.396 E(VDW )=320.799 E(ELEC)=-16720.629 | | E(HARM)=0.000 E(CDIH)=20.707 E(NCS )=0.000 E(NOE )=29.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.550 E(kin)=39.088 temperature=2.669 | | Etotal =37.811 grad(E)=0.225 E(BOND)=31.246 E(ANGL)=35.006 | | E(DIHE)=9.871 E(IMPR)=11.696 E(VDW )=20.033 E(ELEC)=27.010 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=6.543 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2803.616 E(kin)=7315.486 temperature=499.433 | | Etotal =-10119.102 grad(E)=35.578 E(BOND)=2653.245 E(ANGL)=2228.825 | | E(DIHE)=1461.283 E(IMPR)=205.022 E(VDW )=468.868 E(ELEC)=-17183.750 | | E(HARM)=0.000 E(CDIH)=17.933 E(NCS )=0.000 E(NOE )=29.472 | | 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 1900 steps ----------------------- | E(kin)+E(total)=372.403 E(kin)=56.823 temperature=3.879 | | Etotal =351.629 grad(E)=0.442 E(BOND)=64.041 E(ANGL)=66.953 | | E(DIHE)=16.699 E(IMPR)=13.705 E(VDW )=195.148 E(ELEC)=484.842 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=6.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2574.957 E(kin)=7360.329 temperature=502.494 | | Etotal =-9935.285 grad(E)=35.083 E(BOND)=2602.383 E(ANGL)=2209.381 | | E(DIHE)=1439.494 E(IMPR)=210.587 E(VDW )=375.999 E(ELEC)=-16825.519 | | E(HARM)=0.000 E(CDIH)=25.011 E(NCS )=0.000 E(NOE )=27.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2531.590 E(kin)=7329.489 temperature=500.389 | | Etotal =-9861.079 grad(E)=35.409 E(BOND)=2591.591 E(ANGL)=2238.172 | | E(DIHE)=1442.708 E(IMPR)=216.669 E(VDW )=386.419 E(ELEC)=-16785.421 | | E(HARM)=0.000 E(CDIH)=20.466 E(NCS )=0.000 E(NOE )=28.317 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.093 E(kin)=41.773 temperature=2.852 | | Etotal =54.052 grad(E)=0.248 E(BOND)=34.195 E(ANGL)=33.006 | | E(DIHE)=9.027 E(IMPR)=8.074 E(VDW )=16.296 E(ELEC)=49.781 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=4.436 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2796.641 E(kin)=7315.845 temperature=499.457 | | Etotal =-10112.486 grad(E)=35.573 E(BOND)=2651.664 E(ANGL)=2229.065 | | E(DIHE)=1460.806 E(IMPR)=205.321 E(VDW )=466.754 E(ELEC)=-17173.537 | | E(HARM)=0.000 E(CDIH)=17.998 E(NCS )=0.000 E(NOE )=29.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=370.144 E(kin)=56.531 temperature=3.859 | | Etotal =349.586 grad(E)=0.438 E(BOND)=64.195 E(ANGL)=66.316 | | E(DIHE)=16.805 E(IMPR)=13.714 E(VDW )=193.088 E(ELEC)=482.775 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=6.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2466.189 E(kin)=7271.938 temperature=496.460 | | Etotal =-9738.127 grad(E)=35.320 E(BOND)=2631.956 E(ANGL)=2243.207 | | E(DIHE)=1461.347 E(IMPR)=202.444 E(VDW )=440.006 E(ELEC)=-16758.811 | | E(HARM)=0.000 E(CDIH)=14.201 E(NCS )=0.000 E(NOE )=27.523 | | 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)=-2537.497 E(kin)=7307.648 temperature=498.898 | | Etotal =-9845.144 grad(E)=35.430 E(BOND)=2600.180 E(ANGL)=2214.521 | | E(DIHE)=1442.708 E(IMPR)=204.206 E(VDW )=406.975 E(ELEC)=-16763.700 | | E(HARM)=0.000 E(CDIH)=18.822 E(NCS )=0.000 E(NOE )=31.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.786 E(kin)=42.290 temperature=2.887 | | Etotal =53.915 grad(E)=0.249 E(BOND)=33.954 E(ANGL)=31.939 | | E(DIHE)=9.668 E(IMPR)=9.380 E(VDW )=31.263 E(ELEC)=38.081 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=3.756 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2790.162 E(kin)=7315.640 temperature=499.443 | | Etotal =-10105.802 grad(E)=35.570 E(BOND)=2650.377 E(ANGL)=2228.701 | | E(DIHE)=1460.354 E(IMPR)=205.293 E(VDW )=465.259 E(ELEC)=-17163.291 | | E(HARM)=0.000 E(CDIH)=18.018 E(NCS )=0.000 E(NOE )=29.485 | | 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 2000 steps ----------------------- | E(kin)+E(total)=367.740 E(kin)=56.233 temperature=3.839 | | Etotal =347.808 grad(E)=0.435 E(BOND)=64.121 E(ANGL)=65.716 | | E(DIHE)=16.902 E(IMPR)=13.624 E(VDW )=190.951 E(ELEC)=481.015 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=6.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4914 SELRPN: 0 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : -0.03729 -0.01603 -0.03427 ang. mom. [amu A/ps] : 121665.46018-131663.99283 -7711.69329 kin. ener. [Kcal/mol] : 0.82859 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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 12634 exclusions, 4287 interactions(1-4) and 8347 GB exclusions NBONDS: found 626345 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)=36.444 E(kin)=7372.835 temperature=503.348 | | Etotal =-7336.391 grad(E)=45.605 E(BOND)=3920.392 E(ANGL)=2301.298 | | E(DIHE)=2435.578 E(IMPR)=283.422 E(VDW )=440.006 E(ELEC)=-16758.811 | | E(HARM)=0.000 E(CDIH)=14.201 E(NCS )=0.000 E(NOE )=27.523 | | 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 626148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1421.026 E(kin)=7390.129 temperature=504.529 | | Etotal =-8811.156 grad(E)=39.291 E(BOND)=2759.013 E(ANGL)=2159.718 | | E(DIHE)=2295.801 E(IMPR)=261.209 E(VDW )=294.625 E(ELEC)=-16626.645 | | E(HARM)=0.000 E(CDIH)=14.961 E(NCS )=0.000 E(NOE )=30.162 | | 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)=-1135.854 E(kin)=7493.086 temperature=511.558 | | Etotal =-8628.940 grad(E)=39.770 E(BOND)=2838.045 E(ANGL)=2187.008 | | E(DIHE)=2326.107 E(IMPR)=260.147 E(VDW )=333.226 E(ELEC)=-16628.262 | | E(HARM)=0.000 E(CDIH)=23.243 E(NCS )=0.000 E(NOE )=31.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=378.473 E(kin)=240.987 temperature=16.452 | | Etotal =229.317 grad(E)=1.250 E(BOND)=143.917 E(ANGL)=71.386 | | E(DIHE)=42.339 E(IMPR)=14.034 E(VDW )=63.662 E(ELEC)=35.585 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=4.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1517.035 E(kin)=7336.007 temperature=500.834 | | Etotal =-8853.043 grad(E)=39.141 E(BOND)=2740.395 E(ANGL)=2088.573 | | E(DIHE)=2328.575 E(IMPR)=252.540 E(VDW )=374.135 E(ELEC)=-16686.485 | | E(HARM)=0.000 E(CDIH)=20.696 E(NCS )=0.000 E(NOE )=28.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1504.017 E(kin)=7334.950 temperature=500.762 | | Etotal =-8838.967 grad(E)=39.236 E(BOND)=2760.764 E(ANGL)=2125.423 | | E(DIHE)=2303.495 E(IMPR)=257.699 E(VDW )=361.178 E(ELEC)=-16701.543 | | E(HARM)=0.000 E(CDIH)=23.883 E(NCS )=0.000 E(NOE )=30.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.835 E(kin)=66.811 temperature=4.561 | | Etotal =65.690 grad(E)=0.239 E(BOND)=55.193 E(ANGL)=43.638 | | E(DIHE)=16.985 E(IMPR)=8.808 E(VDW )=42.419 E(ELEC)=42.847 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=3.396 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1319.935 E(kin)=7414.018 temperature=506.160 | | Etotal =-8733.953 grad(E)=39.503 E(BOND)=2799.404 E(ANGL)=2156.215 | | E(DIHE)=2314.801 E(IMPR)=258.923 E(VDW )=347.202 E(ELEC)=-16664.903 | | E(HARM)=0.000 E(CDIH)=23.563 E(NCS )=0.000 E(NOE )=30.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=325.805 E(kin)=193.703 temperature=13.224 | | Etotal =198.692 grad(E)=0.939 E(BOND)=115.639 E(ANGL)=66.696 | | E(DIHE)=34.182 E(IMPR)=11.780 E(VDW )=55.870 E(ELEC)=53.792 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=4.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1521.669 E(kin)=7453.514 temperature=508.856 | | Etotal =-8975.183 grad(E)=38.227 E(BOND)=2587.125 E(ANGL)=2127.761 | | E(DIHE)=2305.315 E(IMPR)=280.680 E(VDW )=390.713 E(ELEC)=-16719.235 | | E(HARM)=0.000 E(CDIH)=23.156 E(NCS )=0.000 E(NOE )=29.302 | | 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)=-1571.637 E(kin)=7325.373 temperature=500.108 | | Etotal =-8897.010 grad(E)=38.972 E(BOND)=2731.215 E(ANGL)=2142.877 | | E(DIHE)=2310.361 E(IMPR)=257.753 E(VDW )=396.712 E(ELEC)=-16787.095 | | E(HARM)=0.000 E(CDIH)=20.668 E(NCS )=0.000 E(NOE )=30.499 | | 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)=41.139 E(kin)=71.982 temperature=4.914 | | Etotal =78.309 grad(E)=0.362 E(BOND)=60.088 E(ANGL)=37.993 | | E(DIHE)=7.469 E(IMPR)=11.307 E(VDW )=13.820 E(ELEC)=44.675 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=4.284 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1403.836 E(kin)=7384.470 temperature=504.142 | | Etotal =-8788.306 grad(E)=39.326 E(BOND)=2776.675 E(ANGL)=2151.769 | | E(DIHE)=2313.321 E(IMPR)=258.533 E(VDW )=363.705 E(ELEC)=-16705.633 | | E(HARM)=0.000 E(CDIH)=22.598 E(NCS )=0.000 E(NOE )=30.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=292.248 E(kin)=168.782 temperature=11.523 | | Etotal =185.125 grad(E)=0.833 E(BOND)=105.602 E(ANGL)=59.044 | | E(DIHE)=28.318 E(IMPR)=11.637 E(VDW )=51.859 E(ELEC)=76.892 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=4.258 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1430.314 E(kin)=7445.578 temperature=508.314 | | Etotal =-8875.892 grad(E)=38.554 E(BOND)=2675.011 E(ANGL)=2120.083 | | E(DIHE)=2300.274 E(IMPR)=256.381 E(VDW )=378.532 E(ELEC)=-16648.359 | | E(HARM)=0.000 E(CDIH)=15.994 E(NCS )=0.000 E(NOE )=26.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1494.799 E(kin)=7314.000 temperature=499.331 | | Etotal =-8808.799 grad(E)=39.038 E(BOND)=2715.426 E(ANGL)=2147.702 | | E(DIHE)=2301.606 E(IMPR)=257.105 E(VDW )=395.585 E(ELEC)=-16682.351 | | E(HARM)=0.000 E(CDIH)=26.903 E(NCS )=0.000 E(NOE )=29.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.026 E(kin)=77.531 temperature=5.293 | | Etotal =84.381 grad(E)=0.440 E(BOND)=68.070 E(ANGL)=40.671 | | E(DIHE)=11.803 E(IMPR)=8.603 E(VDW )=10.749 E(ELEC)=35.746 | | E(HARM)=0.000 E(CDIH)=6.642 E(NCS )=0.000 E(NOE )=3.781 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1426.577 E(kin)=7366.852 temperature=502.940 | | Etotal =-8793.429 grad(E)=39.254 E(BOND)=2761.363 E(ANGL)=2150.752 | | E(DIHE)=2310.392 E(IMPR)=258.176 E(VDW )=371.675 E(ELEC)=-16699.813 | | E(HARM)=0.000 E(CDIH)=23.674 E(NCS )=0.000 E(NOE )=30.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=256.921 E(kin)=154.270 temperature=10.532 | | Etotal =166.019 grad(E)=0.764 E(BOND)=101.121 E(ANGL)=55.057 | | E(DIHE)=25.729 E(IMPR)=10.975 E(VDW )=47.291 E(ELEC)=69.680 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=4.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : -0.04516 0.04177 -0.03156 ang. mom. [amu A/ps] : 117747.11886 44390.09566-190298.64407 kin. ener. [Kcal/mol] : 1.40350 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1718.303 E(kin)=7058.807 temperature=481.909 | | Etotal =-8777.110 grad(E)=37.844 E(BOND)=2613.668 E(ANGL)=2177.656 | | E(DIHE)=2300.274 E(IMPR)=358.933 E(VDW )=378.532 E(ELEC)=-16648.359 | | E(HARM)=0.000 E(CDIH)=15.994 E(NCS )=0.000 E(NOE )=26.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2216.904 E(kin)=6978.328 temperature=476.415 | | Etotal =-9195.231 grad(E)=35.855 E(BOND)=2356.272 E(ANGL)=1988.981 | | E(DIHE)=2277.695 E(IMPR)=298.897 E(VDW )=272.218 E(ELEC)=-16439.993 | | E(HARM)=0.000 E(CDIH)=18.404 E(NCS )=0.000 E(NOE )=32.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2088.233 E(kin)=7014.385 temperature=478.877 | | Etotal =-9102.618 grad(E)=36.480 E(BOND)=2461.681 E(ANGL)=2029.627 | | E(DIHE)=2288.372 E(IMPR)=308.883 E(VDW )=345.511 E(ELEC)=-16587.763 | | E(HARM)=0.000 E(CDIH)=20.393 E(NCS )=0.000 E(NOE )=30.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.806 E(kin)=77.984 temperature=5.324 | | Etotal =97.919 grad(E)=0.523 E(BOND)=56.968 E(ANGL)=68.578 | | E(DIHE)=12.593 E(IMPR)=18.754 E(VDW )=61.675 E(ELEC)=81.099 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=4.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2179.479 E(kin)=7077.793 temperature=483.205 | | Etotal =-9257.272 grad(E)=35.710 E(BOND)=2410.637 E(ANGL)=1936.493 | | E(DIHE)=2332.551 E(IMPR)=262.426 E(VDW )=275.206 E(ELEC)=-16522.098 | | E(HARM)=0.000 E(CDIH)=20.456 E(NCS )=0.000 E(NOE )=27.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2180.149 E(kin)=6955.655 temperature=474.867 | | Etotal =-9135.804 grad(E)=36.308 E(BOND)=2447.829 E(ANGL)=2022.906 | | E(DIHE)=2313.058 E(IMPR)=286.805 E(VDW )=296.781 E(ELEC)=-16552.378 | | E(HARM)=0.000 E(CDIH)=19.537 E(NCS )=0.000 E(NOE )=29.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.488 E(kin)=59.530 temperature=4.064 | | Etotal =65.206 grad(E)=0.572 E(BOND)=48.770 E(ANGL)=49.027 | | E(DIHE)=15.576 E(IMPR)=9.327 E(VDW )=19.565 E(ELEC)=42.489 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=4.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2134.191 E(kin)=6985.020 temperature=476.872 | | Etotal =-9119.211 grad(E)=36.394 E(BOND)=2454.755 E(ANGL)=2026.266 | | E(DIHE)=2300.715 E(IMPR)=297.844 E(VDW )=321.146 E(ELEC)=-16570.070 | | E(HARM)=0.000 E(CDIH)=19.965 E(NCS )=0.000 E(NOE )=30.169 | | 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)=104.107 E(kin)=75.333 temperature=5.143 | | Etotal =84.825 grad(E)=0.555 E(BOND)=53.478 E(ANGL)=59.704 | | E(DIHE)=18.787 E(IMPR)=18.472 E(VDW )=51.836 E(ELEC)=67.114 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=4.732 | | 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 625420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2246.253 E(kin)=7001.678 temperature=478.009 | | Etotal =-9247.931 grad(E)=35.724 E(BOND)=2419.564 E(ANGL)=1986.042 | | E(DIHE)=2292.144 E(IMPR)=288.101 E(VDW )=293.579 E(ELEC)=-16565.213 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=28.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2257.960 E(kin)=6963.678 temperature=475.415 | | Etotal =-9221.639 grad(E)=36.198 E(BOND)=2448.617 E(ANGL)=2029.754 | | E(DIHE)=2290.887 E(IMPR)=288.689 E(VDW )=320.020 E(ELEC)=-16646.496 | | E(HARM)=0.000 E(CDIH)=18.905 E(NCS )=0.000 E(NOE )=27.984 | | 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)=27.519 E(kin)=56.176 temperature=3.835 | | Etotal =57.576 grad(E)=0.436 E(BOND)=48.516 E(ANGL)=45.866 | | E(DIHE)=17.221 E(IMPR)=12.551 E(VDW )=25.158 E(ELEC)=50.721 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=3.559 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2175.447 E(kin)=6977.906 temperature=476.386 | | Etotal =-9153.354 grad(E)=36.328 E(BOND)=2452.709 E(ANGL)=2027.429 | | E(DIHE)=2297.439 E(IMPR)=294.792 E(VDW )=320.771 E(ELEC)=-16595.546 | | E(HARM)=0.000 E(CDIH)=19.612 E(NCS )=0.000 E(NOE )=29.440 | | 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 150 steps ----------------------- | E(kin)+E(total)=104.317 E(kin)=70.260 temperature=4.797 | | Etotal =90.738 grad(E)=0.526 E(BOND)=51.957 E(ANGL)=55.501 | | E(DIHE)=18.858 E(IMPR)=17.280 E(VDW )=44.750 E(ELEC)=71.822 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=4.496 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2243.617 E(kin)=6962.049 temperature=475.304 | | Etotal =-9205.666 grad(E)=36.053 E(BOND)=2415.777 E(ANGL)=1993.451 | | E(DIHE)=2306.471 E(IMPR)=281.575 E(VDW )=340.274 E(ELEC)=-16587.786 | | E(HARM)=0.000 E(CDIH)=18.315 E(NCS )=0.000 E(NOE )=26.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2202.010 E(kin)=6957.347 temperature=474.983 | | Etotal =-9159.357 grad(E)=36.314 E(BOND)=2445.990 E(ANGL)=1997.813 | | E(DIHE)=2292.257 E(IMPR)=289.471 E(VDW )=281.576 E(ELEC)=-16515.308 | | E(HARM)=0.000 E(CDIH)=16.907 E(NCS )=0.000 E(NOE )=31.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.717 E(kin)=54.833 temperature=3.744 | | Etotal =67.092 grad(E)=0.356 E(BOND)=51.468 E(ANGL)=43.772 | | E(DIHE)=9.415 E(IMPR)=10.494 E(VDW )=28.348 E(ELEC)=73.208 | | E(HARM)=0.000 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=3.787 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2182.088 E(kin)=6972.766 temperature=476.035 | | Etotal =-9154.854 grad(E)=36.325 E(BOND)=2451.029 E(ANGL)=2020.025 | | E(DIHE)=2296.144 E(IMPR)=293.462 E(VDW )=310.972 E(ELEC)=-16575.486 | | E(HARM)=0.000 E(CDIH)=18.936 E(NCS )=0.000 E(NOE )=30.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.542 E(kin)=67.330 temperature=4.597 | | Etotal =85.482 grad(E)=0.489 E(BOND)=51.917 E(ANGL)=54.348 | | E(DIHE)=17.144 E(IMPR)=16.025 E(VDW )=44.619 E(ELEC)=80.098 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=4.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.04051 -0.04203 0.03961 ang. mom. [amu A/ps] :-123705.44969 19259.91088 27618.95229 kin. ener. [Kcal/mol] : 1.46132 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2557.380 E(kin)=6523.716 temperature=445.378 | | Etotal =-9081.097 grad(E)=35.582 E(BOND)=2368.830 E(ANGL)=2052.337 | | E(DIHE)=2306.471 E(IMPR)=394.205 E(VDW )=340.274 E(ELEC)=-16587.786 | | E(HARM)=0.000 E(CDIH)=18.315 E(NCS )=0.000 E(NOE )=26.256 | | 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 624627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2772.292 E(kin)=6609.090 temperature=451.207 | | Etotal =-9381.382 grad(E)=34.607 E(BOND)=2289.834 E(ANGL)=1915.090 | | E(DIHE)=2280.291 E(IMPR)=323.052 E(VDW )=307.800 E(ELEC)=-16540.172 | | E(HARM)=0.000 E(CDIH)=15.146 E(NCS )=0.000 E(NOE )=27.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2750.759 E(kin)=6618.505 temperature=451.850 | | Etotal =-9369.264 grad(E)=34.428 E(BOND)=2258.320 E(ANGL)=1912.714 | | E(DIHE)=2279.870 E(IMPR)=346.486 E(VDW )=350.465 E(ELEC)=-16564.101 | | E(HARM)=0.000 E(CDIH)=19.311 E(NCS )=0.000 E(NOE )=27.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.086 E(kin)=58.383 temperature=3.986 | | Etotal =55.060 grad(E)=0.297 E(BOND)=43.230 E(ANGL)=35.751 | | E(DIHE)=11.462 E(IMPR)=14.285 E(VDW )=19.842 E(ELEC)=42.525 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=6.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2906.638 E(kin)=6614.645 temperature=451.586 | | Etotal =-9521.283 grad(E)=33.765 E(BOND)=2283.231 E(ANGL)=1838.713 | | E(DIHE)=2281.200 E(IMPR)=322.652 E(VDW )=320.388 E(ELEC)=-16604.108 | | E(HARM)=0.000 E(CDIH)=11.368 E(NCS )=0.000 E(NOE )=25.272 | | 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)=-2899.092 E(kin)=6607.228 temperature=451.080 | | Etotal =-9506.320 grad(E)=34.160 E(BOND)=2237.475 E(ANGL)=1883.283 | | E(DIHE)=2272.670 E(IMPR)=317.713 E(VDW )=337.293 E(ELEC)=-16599.218 | | E(HARM)=0.000 E(CDIH)=15.325 E(NCS )=0.000 E(NOE )=29.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.797 E(kin)=50.542 temperature=3.451 | | Etotal =64.047 grad(E)=0.297 E(BOND)=34.438 E(ANGL)=34.421 | | E(DIHE)=7.216 E(IMPR)=11.109 E(VDW )=48.384 E(ELEC)=74.693 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=3.118 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2824.925 E(kin)=6612.867 temperature=451.465 | | Etotal =-9437.792 grad(E)=34.294 E(BOND)=2247.898 E(ANGL)=1897.999 | | E(DIHE)=2276.270 E(IMPR)=332.099 E(VDW )=343.879 E(ELEC)=-16581.660 | | E(HARM)=0.000 E(CDIH)=17.318 E(NCS )=0.000 E(NOE )=28.405 | | 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 100 steps ----------------------- | E(kin)+E(total)=98.667 E(kin)=54.893 temperature=3.748 | | Etotal =90.901 grad(E)=0.326 E(BOND)=40.448 E(ANGL)=38.053 | | E(DIHE)=10.231 E(IMPR)=19.254 E(VDW )=37.560 E(ELEC)=63.262 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=5.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2927.737 E(kin)=6676.922 temperature=455.838 | | Etotal =-9604.658 grad(E)=33.663 E(BOND)=2190.992 E(ANGL)=1816.002 | | E(DIHE)=2305.795 E(IMPR)=302.391 E(VDW )=305.780 E(ELEC)=-16566.886 | | E(HARM)=0.000 E(CDIH)=9.313 E(NCS )=0.000 E(NOE )=31.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2908.942 E(kin)=6594.996 temperature=450.245 | | Etotal =-9503.938 grad(E)=34.143 E(BOND)=2232.036 E(ANGL)=1880.245 | | E(DIHE)=2299.756 E(IMPR)=323.713 E(VDW )=338.665 E(ELEC)=-16624.221 | | E(HARM)=0.000 E(CDIH)=16.090 E(NCS )=0.000 E(NOE )=29.778 | | 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)=22.474 E(kin)=41.324 temperature=2.821 | | Etotal =47.084 grad(E)=0.295 E(BOND)=31.083 E(ANGL)=33.080 | | E(DIHE)=8.957 E(IMPR)=8.850 E(VDW )=22.239 E(ELEC)=50.920 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=3.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2852.931 E(kin)=6606.910 temperature=451.058 | | Etotal =-9459.841 grad(E)=34.244 E(BOND)=2242.611 E(ANGL)=1892.081 | | E(DIHE)=2284.099 E(IMPR)=329.304 E(VDW )=342.141 E(ELEC)=-16595.847 | | E(HARM)=0.000 E(CDIH)=16.909 E(NCS )=0.000 E(NOE )=28.863 | | 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 150 steps ----------------------- | E(kin)+E(total)=90.703 E(kin)=51.469 temperature=3.514 | | Etotal =84.970 grad(E)=0.324 E(BOND)=38.323 E(ANGL)=37.419 | | E(DIHE)=14.802 E(IMPR)=16.997 E(VDW )=33.338 E(ELEC)=62.728 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=4.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2933.082 E(kin)=6614.386 temperature=451.568 | | Etotal =-9547.469 grad(E)=34.109 E(BOND)=2240.672 E(ANGL)=1831.163 | | E(DIHE)=2290.615 E(IMPR)=317.749 E(VDW )=402.095 E(ELEC)=-16695.142 | | E(HARM)=0.000 E(CDIH)=20.205 E(NCS )=0.000 E(NOE )=45.173 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2944.991 E(kin)=6591.537 temperature=450.008 | | Etotal =-9536.528 grad(E)=34.121 E(BOND)=2226.886 E(ANGL)=1870.352 | | E(DIHE)=2298.501 E(IMPR)=315.830 E(VDW )=346.278 E(ELEC)=-16642.591 | | E(HARM)=0.000 E(CDIH)=14.486 E(NCS )=0.000 E(NOE )=33.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.604 E(kin)=45.780 temperature=3.125 | | Etotal =51.632 grad(E)=0.322 E(BOND)=33.446 E(ANGL)=30.478 | | E(DIHE)=6.738 E(IMPR)=8.698 E(VDW )=30.795 E(ELEC)=28.251 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=5.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2875.946 E(kin)=6603.067 temperature=450.796 | | Etotal =-9479.013 grad(E)=34.213 E(BOND)=2238.679 E(ANGL)=1886.648 | | E(DIHE)=2287.699 E(IMPR)=325.935 E(VDW )=343.175 E(ELEC)=-16607.533 | | E(HARM)=0.000 E(CDIH)=16.303 E(NCS )=0.000 E(NOE )=30.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.162 E(kin)=50.548 temperature=3.451 | | Etotal =84.759 grad(E)=0.328 E(BOND)=37.782 E(ANGL)=37.025 | | E(DIHE)=14.648 E(IMPR)=16.420 E(VDW )=32.770 E(ELEC)=59.669 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=5.233 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : -0.03155 -0.00471 -0.00633 ang. mom. [amu A/ps] : 42604.37709 96883.07784 56519.84702 kin. ener. [Kcal/mol] : 0.31054 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3180.610 E(kin)=6227.376 temperature=425.147 | | Etotal =-9407.986 grad(E)=33.751 E(BOND)=2199.043 E(ANGL)=1885.176 | | E(DIHE)=2290.615 E(IMPR)=444.849 E(VDW )=402.095 E(ELEC)=-16695.142 | | E(HARM)=0.000 E(CDIH)=20.205 E(NCS )=0.000 E(NOE )=45.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3559.315 E(kin)=6243.186 temperature=426.226 | | Etotal =-9802.500 grad(E)=32.447 E(BOND)=2073.613 E(ANGL)=1798.466 | | E(DIHE)=2282.471 E(IMPR)=333.840 E(VDW )=364.077 E(ELEC)=-16700.953 | | E(HARM)=0.000 E(CDIH)=14.526 E(NCS )=0.000 E(NOE )=31.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3433.713 E(kin)=6269.778 temperature=428.042 | | Etotal =-9703.491 grad(E)=33.053 E(BOND)=2137.107 E(ANGL)=1805.224 | | E(DIHE)=2277.088 E(IMPR)=357.215 E(VDW )=417.010 E(ELEC)=-16748.824 | | E(HARM)=0.000 E(CDIH)=16.521 E(NCS )=0.000 E(NOE )=35.168 | | 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)=115.735 E(kin)=52.885 temperature=3.611 | | Etotal =95.865 grad(E)=0.287 E(BOND)=41.192 E(ANGL)=31.170 | | E(DIHE)=6.846 E(IMPR)=25.718 E(VDW )=26.970 E(ELEC)=36.227 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=5.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3587.704 E(kin)=6249.582 temperature=426.663 | | Etotal =-9837.286 grad(E)=32.662 E(BOND)=2106.819 E(ANGL)=1711.106 | | E(DIHE)=2272.774 E(IMPR)=350.130 E(VDW )=310.249 E(ELEC)=-16635.470 | | E(HARM)=0.000 E(CDIH)=16.573 E(NCS )=0.000 E(NOE )=30.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3577.496 E(kin)=6230.203 temperature=425.340 | | Etotal =-9807.698 grad(E)=32.835 E(BOND)=2109.622 E(ANGL)=1741.770 | | E(DIHE)=2277.495 E(IMPR)=354.449 E(VDW )=354.151 E(ELEC)=-16691.659 | | E(HARM)=0.000 E(CDIH)=16.289 E(NCS )=0.000 E(NOE )=30.184 | | 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)=20.972 E(kin)=40.079 temperature=2.736 | | Etotal =41.021 grad(E)=0.211 E(BOND)=34.323 E(ANGL)=29.320 | | E(DIHE)=5.755 E(IMPR)=9.227 E(VDW )=26.228 E(ELEC)=30.380 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=4.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3505.604 E(kin)=6249.990 temperature=426.691 | | Etotal =-9755.595 grad(E)=32.944 E(BOND)=2123.365 E(ANGL)=1773.497 | | E(DIHE)=2277.292 E(IMPR)=355.832 E(VDW )=385.581 E(ELEC)=-16720.242 | | E(HARM)=0.000 E(CDIH)=16.405 E(NCS )=0.000 E(NOE )=32.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.934 E(kin)=50.923 temperature=3.477 | | Etotal =90.284 grad(E)=0.274 E(BOND)=40.327 E(ANGL)=43.843 | | E(DIHE)=6.327 E(IMPR)=19.370 E(VDW )=41.176 E(ELEC)=43.984 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=5.823 | | 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 620100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3553.693 E(kin)=6162.869 temperature=420.743 | | Etotal =-9716.562 grad(E)=33.266 E(BOND)=2115.626 E(ANGL)=1846.888 | | E(DIHE)=2277.431 E(IMPR)=359.111 E(VDW )=286.917 E(ELEC)=-16648.450 | | E(HARM)=0.000 E(CDIH)=15.411 E(NCS )=0.000 E(NOE )=30.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3596.482 E(kin)=6220.762 temperature=424.695 | | Etotal =-9817.244 grad(E)=32.799 E(BOND)=2102.886 E(ANGL)=1754.056 | | E(DIHE)=2276.358 E(IMPR)=346.561 E(VDW )=289.053 E(ELEC)=-16630.933 | | E(HARM)=0.000 E(CDIH)=16.276 E(NCS )=0.000 E(NOE )=28.498 | | 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)=22.568 E(kin)=39.597 temperature=2.703 | | Etotal =46.575 grad(E)=0.250 E(BOND)=32.522 E(ANGL)=40.034 | | E(DIHE)=6.736 E(IMPR)=14.130 E(VDW )=14.479 E(ELEC)=21.917 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=3.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3535.897 E(kin)=6240.247 temperature=426.026 | | Etotal =-9776.144 grad(E)=32.896 E(BOND)=2116.539 E(ANGL)=1767.017 | | E(DIHE)=2276.981 E(IMPR)=352.742 E(VDW )=353.405 E(ELEC)=-16690.472 | | E(HARM)=0.000 E(CDIH)=16.362 E(NCS )=0.000 E(NOE )=31.283 | | 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 150 steps ----------------------- | E(kin)+E(total)=100.310 E(kin)=49.409 temperature=3.373 | | Etotal =83.677 grad(E)=0.275 E(BOND)=39.115 E(ANGL)=43.585 | | E(DIHE)=6.481 E(IMPR)=18.324 E(VDW )=57.191 E(ELEC)=56.766 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=5.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3634.809 E(kin)=6224.039 temperature=424.919 | | Etotal =-9858.848 grad(E)=32.859 E(BOND)=2114.204 E(ANGL)=1797.503 | | E(DIHE)=2295.478 E(IMPR)=335.303 E(VDW )=405.702 E(ELEC)=-16841.552 | | E(HARM)=0.000 E(CDIH)=15.121 E(NCS )=0.000 E(NOE )=19.394 | | 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)=-3582.480 E(kin)=6236.190 temperature=425.749 | | Etotal =-9818.670 grad(E)=32.796 E(BOND)=2115.034 E(ANGL)=1773.581 | | E(DIHE)=2286.263 E(IMPR)=343.579 E(VDW )=337.597 E(ELEC)=-16717.222 | | E(HARM)=0.000 E(CDIH)=16.772 E(NCS )=0.000 E(NOE )=25.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.410 E(kin)=45.117 temperature=3.080 | | Etotal =68.103 grad(E)=0.226 E(BOND)=34.563 E(ANGL)=30.448 | | E(DIHE)=11.870 E(IMPR)=10.610 E(VDW )=30.407 E(ELEC)=61.565 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=5.518 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3547.543 E(kin)=6239.233 temperature=425.956 | | Etotal =-9786.776 grad(E)=32.871 E(BOND)=2116.163 E(ANGL)=1768.658 | | E(DIHE)=2279.301 E(IMPR)=350.451 E(VDW )=349.453 E(ELEC)=-16697.160 | | E(HARM)=0.000 E(CDIH)=16.465 E(NCS )=0.000 E(NOE )=29.894 | | 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 200 steps ----------------------- | E(kin)+E(total)=92.952 E(kin)=48.403 temperature=3.305 | | Etotal =82.158 grad(E)=0.268 E(BOND)=38.033 E(ANGL)=40.800 | | E(DIHE)=9.104 E(IMPR)=17.196 E(VDW )=52.260 E(ELEC)=59.148 | | E(HARM)=0.000 E(CDIH)=4.275 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.02291 -0.00195 0.00629 ang. mom. [amu A/ps] : 85924.37664 234688.79704 80974.26820 kin. ener. [Kcal/mol] : 0.16684 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3852.980 E(kin)=5862.361 temperature=400.227 | | Etotal =-9715.342 grad(E)=32.580 E(BOND)=2072.647 E(ANGL)=1848.445 | | E(DIHE)=2295.478 E(IMPR)=469.425 E(VDW )=405.702 E(ELEC)=-16841.552 | | E(HARM)=0.000 E(CDIH)=15.121 E(NCS )=0.000 E(NOE )=19.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4262.506 E(kin)=5885.942 temperature=401.837 | | Etotal =-10148.448 grad(E)=31.579 E(BOND)=1961.919 E(ANGL)=1696.358 | | E(DIHE)=2287.285 E(IMPR)=361.015 E(VDW )=322.274 E(ELEC)=-16825.625 | | E(HARM)=0.000 E(CDIH)=12.548 E(NCS )=0.000 E(NOE )=35.776 | | 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)=-4161.602 E(kin)=5909.205 temperature=403.425 | | Etotal =-10070.807 grad(E)=31.521 E(BOND)=2008.861 E(ANGL)=1677.880 | | E(DIHE)=2286.374 E(IMPR)=383.757 E(VDW )=340.219 E(ELEC)=-16815.064 | | E(HARM)=0.000 E(CDIH)=14.656 E(NCS )=0.000 E(NOE )=32.509 | | 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)=121.930 E(kin)=62.107 temperature=4.240 | | Etotal =90.342 grad(E)=0.397 E(BOND)=42.503 E(ANGL)=39.981 | | E(DIHE)=7.064 E(IMPR)=22.984 E(VDW )=25.470 E(ELEC)=24.397 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=7.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4319.517 E(kin)=5798.624 temperature=395.876 | | Etotal =-10118.141 grad(E)=31.698 E(BOND)=2022.204 E(ANGL)=1683.959 | | E(DIHE)=2286.355 E(IMPR)=362.630 E(VDW )=269.578 E(ELEC)=-16784.952 | | E(HARM)=0.000 E(CDIH)=18.415 E(NCS )=0.000 E(NOE )=23.670 | | 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)=-4313.686 E(kin)=5864.628 temperature=400.382 | | Etotal =-10178.315 grad(E)=31.318 E(BOND)=1989.768 E(ANGL)=1634.702 | | E(DIHE)=2298.709 E(IMPR)=352.538 E(VDW )=288.360 E(ELEC)=-16784.586 | | E(HARM)=0.000 E(CDIH)=14.380 E(NCS )=0.000 E(NOE )=27.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.900 E(kin)=37.868 temperature=2.585 | | Etotal =36.317 grad(E)=0.237 E(BOND)=30.565 E(ANGL)=30.138 | | E(DIHE)=9.095 E(IMPR)=14.116 E(VDW )=14.338 E(ELEC)=23.093 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=3.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4237.644 E(kin)=5886.917 temperature=401.904 | | Etotal =-10124.561 grad(E)=31.419 E(BOND)=1999.314 E(ANGL)=1656.291 | | E(DIHE)=2292.541 E(IMPR)=368.147 E(VDW )=314.290 E(ELEC)=-16799.825 | | E(HARM)=0.000 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=30.163 | | 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 100 steps ----------------------- | E(kin)+E(total)=115.580 E(kin)=56.057 temperature=3.827 | | Etotal =87.349 grad(E)=0.343 E(BOND)=38.230 E(ANGL)=41.467 | | E(DIHE)=10.215 E(IMPR)=24.646 E(VDW )=33.158 E(ELEC)=28.222 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=6.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4437.221 E(kin)=5844.116 temperature=398.982 | | Etotal =-10281.337 grad(E)=31.251 E(BOND)=1988.446 E(ANGL)=1653.602 | | E(DIHE)=2261.268 E(IMPR)=343.350 E(VDW )=415.919 E(ELEC)=-16991.082 | | E(HARM)=0.000 E(CDIH)=16.520 E(NCS )=0.000 E(NOE )=30.641 | | 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)=-4401.720 E(kin)=5873.943 temperature=401.018 | | Etotal =-10275.663 grad(E)=31.180 E(BOND)=1986.167 E(ANGL)=1649.686 | | E(DIHE)=2271.400 E(IMPR)=351.081 E(VDW )=336.162 E(ELEC)=-16916.488 | | E(HARM)=0.000 E(CDIH)=15.933 E(NCS )=0.000 E(NOE )=30.396 | | 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)=35.344 E(kin)=34.013 temperature=2.322 | | Etotal =38.985 grad(E)=0.241 E(BOND)=25.242 E(ANGL)=22.154 | | E(DIHE)=9.792 E(IMPR)=12.151 E(VDW )=85.712 E(ELEC)=90.081 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=6.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4292.336 E(kin)=5882.592 temperature=401.608 | | Etotal =-10174.928 grad(E)=31.340 E(BOND)=1994.932 E(ANGL)=1654.090 | | E(DIHE)=2285.494 E(IMPR)=362.458 E(VDW )=321.580 E(ELEC)=-16838.713 | | E(HARM)=0.000 E(CDIH)=14.989 E(NCS )=0.000 E(NOE )=30.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.712 E(kin)=50.180 temperature=3.426 | | Etotal =103.281 grad(E)=0.332 E(BOND)=35.002 E(ANGL)=36.327 | | E(DIHE)=14.172 E(IMPR)=22.779 E(VDW )=57.342 E(ELEC)=79.122 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=6.466 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4473.355 E(kin)=5750.787 temperature=392.610 | | Etotal =-10224.141 grad(E)=31.410 E(BOND)=1997.440 E(ANGL)=1672.139 | | E(DIHE)=2275.551 E(IMPR)=364.264 E(VDW )=537.452 E(ELEC)=-17125.764 | | E(HARM)=0.000 E(CDIH)=10.820 E(NCS )=0.000 E(NOE )=43.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4469.436 E(kin)=5861.153 temperature=400.145 | | Etotal =-10330.589 grad(E)=31.147 E(BOND)=1981.621 E(ANGL)=1637.542 | | E(DIHE)=2267.445 E(IMPR)=340.845 E(VDW )=474.609 E(ELEC)=-17077.622 | | E(HARM)=0.000 E(CDIH)=13.274 E(NCS )=0.000 E(NOE )=31.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.141 E(kin)=46.678 temperature=3.187 | | Etotal =59.540 grad(E)=0.237 E(BOND)=32.261 E(ANGL)=40.611 | | E(DIHE)=14.455 E(IMPR)=13.915 E(VDW )=45.497 E(ELEC)=61.873 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=4.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4336.611 E(kin)=5877.232 temperature=401.242 | | Etotal =-10213.843 grad(E)=31.291 E(BOND)=1991.604 E(ANGL)=1649.953 | | E(DIHE)=2280.982 E(IMPR)=357.055 E(VDW )=359.838 E(ELEC)=-16898.440 | | E(HARM)=0.000 E(CDIH)=14.561 E(NCS )=0.000 E(NOE )=30.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.509 E(kin)=50.193 temperature=3.427 | | Etotal =115.886 grad(E)=0.322 E(BOND)=34.818 E(ANGL)=38.123 | | E(DIHE)=16.247 E(IMPR)=22.916 E(VDW )=85.874 E(ELEC)=127.884 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=6.012 | | 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] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.01610 0.00362 0.00770 ang. mom. [amu A/ps] : 2165.01062 -8864.76174 -27215.78524 kin. ener. [Kcal/mol] : 0.09737 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4556.666 E(kin)=5508.549 temperature=376.072 | | Etotal =-10065.215 grad(E)=31.293 E(BOND)=1962.581 E(ANGL)=1720.220 | | E(DIHE)=2275.551 E(IMPR)=509.970 E(VDW )=537.452 E(ELEC)=-17125.764 | | E(HARM)=0.000 E(CDIH)=10.820 E(NCS )=0.000 E(NOE )=43.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5168.840 E(kin)=5563.616 temperature=379.832 | | Etotal =-10732.456 grad(E)=29.813 E(BOND)=1853.870 E(ANGL)=1503.411 | | E(DIHE)=2255.323 E(IMPR)=350.306 E(VDW )=412.532 E(ELEC)=-17155.002 | | E(HARM)=0.000 E(CDIH)=13.506 E(NCS )=0.000 E(NOE )=33.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4942.318 E(kin)=5568.536 temperature=380.167 | | Etotal =-10510.853 grad(E)=30.307 E(BOND)=1908.228 E(ANGL)=1572.540 | | E(DIHE)=2265.175 E(IMPR)=383.315 E(VDW )=446.776 E(ELEC)=-17138.160 | | E(HARM)=0.000 E(CDIH)=11.795 E(NCS )=0.000 E(NOE )=39.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=186.504 E(kin)=53.160 temperature=3.629 | | Etotal =157.410 grad(E)=0.312 E(BOND)=31.218 E(ANGL)=52.597 | | E(DIHE)=7.994 E(IMPR)=30.742 E(VDW )=34.219 E(ELEC)=46.341 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=3.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5227.119 E(kin)=5471.269 temperature=373.527 | | Etotal =-10698.388 grad(E)=30.226 E(BOND)=1907.879 E(ANGL)=1493.375 | | E(DIHE)=2278.745 E(IMPR)=359.195 E(VDW )=464.618 E(ELEC)=-17242.998 | | E(HARM)=0.000 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=27.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5242.559 E(kin)=5498.256 temperature=375.369 | | Etotal =-10740.815 grad(E)=29.945 E(BOND)=1883.497 E(ANGL)=1518.495 | | E(DIHE)=2258.222 E(IMPR)=353.699 E(VDW )=389.382 E(ELEC)=-17191.039 | | E(HARM)=0.000 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=34.057 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.869 E(kin)=32.357 temperature=2.209 | | Etotal =36.316 grad(E)=0.165 E(BOND)=28.902 E(ANGL)=29.654 | | E(DIHE)=11.585 E(IMPR)=11.035 E(VDW )=35.378 E(ELEC)=46.344 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=6.828 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5092.439 E(kin)=5533.396 temperature=377.768 | | Etotal =-10625.834 grad(E)=30.126 E(BOND)=1895.863 E(ANGL)=1545.517 | | E(DIHE)=2261.698 E(IMPR)=368.507 E(VDW )=418.079 E(ELEC)=-17164.599 | | E(HARM)=0.000 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=36.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=200.933 E(kin)=56.314 temperature=3.845 | | Etotal =162.077 grad(E)=0.308 E(BOND)=32.524 E(ANGL)=50.528 | | E(DIHE)=10.542 E(IMPR)=27.435 E(VDW )=45.108 E(ELEC)=53.354 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=6.060 | | 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 623029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5277.948 E(kin)=5459.199 temperature=372.703 | | Etotal =-10737.147 grad(E)=30.058 E(BOND)=1860.822 E(ANGL)=1529.468 | | E(DIHE)=2265.233 E(IMPR)=331.850 E(VDW )=578.590 E(ELEC)=-17348.292 | | E(HARM)=0.000 E(CDIH)=11.721 E(NCS )=0.000 E(NOE )=33.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5253.379 E(kin)=5498.722 temperature=375.401 | | Etotal =-10752.101 grad(E)=29.954 E(BOND)=1880.570 E(ANGL)=1517.744 | | E(DIHE)=2272.497 E(IMPR)=349.340 E(VDW )=524.880 E(ELEC)=-17341.868 | | E(HARM)=0.000 E(CDIH)=13.058 E(NCS )=0.000 E(NOE )=31.678 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.972 E(kin)=23.803 temperature=1.625 | | Etotal =24.487 grad(E)=0.117 E(BOND)=23.458 E(ANGL)=30.501 | | E(DIHE)=6.385 E(IMPR)=16.699 E(VDW )=30.522 E(ELEC)=35.537 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=4.406 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5146.085 E(kin)=5521.838 temperature=376.979 | | Etotal =-10667.923 grad(E)=30.069 E(BOND)=1890.765 E(ANGL)=1536.259 | | E(DIHE)=2265.298 E(IMPR)=362.118 E(VDW )=453.679 E(ELEC)=-17223.689 | | E(HARM)=0.000 E(CDIH)=12.575 E(NCS )=0.000 E(NOE )=35.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.909 E(kin)=50.698 temperature=3.461 | | Etotal =145.793 grad(E)=0.273 E(BOND)=30.670 E(ANGL)=46.729 | | E(DIHE)=10.658 E(IMPR)=26.007 E(VDW )=64.821 E(ELEC)=96.446 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=6.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5337.570 E(kin)=5511.730 temperature=376.289 | | Etotal =-10849.301 grad(E)=29.998 E(BOND)=1867.882 E(ANGL)=1541.244 | | E(DIHE)=2274.584 E(IMPR)=343.046 E(VDW )=509.838 E(ELEC)=-17423.997 | | E(HARM)=0.000 E(CDIH)=7.473 E(NCS )=0.000 E(NOE )=30.628 | | 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)=-5281.940 E(kin)=5502.042 temperature=375.628 | | Etotal =-10783.982 grad(E)=29.905 E(BOND)=1883.673 E(ANGL)=1543.306 | | E(DIHE)=2276.678 E(IMPR)=339.797 E(VDW )=524.363 E(ELEC)=-17394.545 | | E(HARM)=0.000 E(CDIH)=11.490 E(NCS )=0.000 E(NOE )=31.255 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.368 E(kin)=42.238 temperature=2.884 | | Etotal =51.708 grad(E)=0.183 E(BOND)=31.960 E(ANGL)=30.211 | | E(DIHE)=15.409 E(IMPR)=9.896 E(VDW )=29.588 E(ELEC)=52.809 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=2.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5180.049 E(kin)=5516.889 temperature=376.642 | | Etotal =-10696.938 grad(E)=30.028 E(BOND)=1888.992 E(ANGL)=1538.021 | | E(DIHE)=2268.143 E(IMPR)=356.538 E(VDW )=471.350 E(ELEC)=-17266.403 | | E(HARM)=0.000 E(CDIH)=12.304 E(NCS )=0.000 E(NOE )=34.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.952 E(kin)=49.469 temperature=3.377 | | Etotal =138.332 grad(E)=0.263 E(BOND)=31.149 E(ANGL)=43.303 | | E(DIHE)=12.994 E(IMPR)=25.004 E(VDW )=65.628 E(ELEC)=114.661 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=5.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00888 -0.02500 -0.01228 ang. mom. [amu A/ps] : -22115.50000 31306.26042 57299.19462 kin. ener. [Kcal/mol] : 0.25089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5488.003 E(kin)=5207.963 temperature=355.551 | | Etotal =-10695.966 grad(E)=29.946 E(BOND)=1835.518 E(ANGL)=1589.724 | | E(DIHE)=2274.584 E(IMPR)=480.265 E(VDW )=509.838 E(ELEC)=-17423.997 | | E(HARM)=0.000 E(CDIH)=7.473 E(NCS )=0.000 E(NOE )=30.628 | | 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 625458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5904.618 E(kin)=5183.948 temperature=353.911 | | Etotal =-11088.566 grad(E)=29.079 E(BOND)=1804.236 E(ANGL)=1415.230 | | E(DIHE)=2273.023 E(IMPR)=353.151 E(VDW )=508.647 E(ELEC)=-17489.245 | | E(HARM)=0.000 E(CDIH)=11.216 E(NCS )=0.000 E(NOE )=35.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5752.998 E(kin)=5176.972 temperature=353.435 | | Etotal =-10929.969 grad(E)=29.312 E(BOND)=1813.321 E(ANGL)=1487.869 | | E(DIHE)=2282.884 E(IMPR)=383.230 E(VDW )=516.106 E(ELEC)=-17456.877 | | E(HARM)=0.000 E(CDIH)=11.692 E(NCS )=0.000 E(NOE )=31.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.777 E(kin)=41.440 temperature=2.829 | | Etotal =105.004 grad(E)=0.247 E(BOND)=31.472 E(ANGL)=40.631 | | E(DIHE)=13.186 E(IMPR)=36.707 E(VDW )=8.264 E(ELEC)=30.340 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=3.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6006.945 E(kin)=5162.080 temperature=352.418 | | Etotal =-11169.025 grad(E)=28.845 E(BOND)=1779.114 E(ANGL)=1407.548 | | E(DIHE)=2291.919 E(IMPR)=351.855 E(VDW )=552.594 E(ELEC)=-17595.679 | | E(HARM)=0.000 E(CDIH)=11.931 E(NCS )=0.000 E(NOE )=31.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6005.465 E(kin)=5138.600 temperature=350.815 | | Etotal =-11144.065 grad(E)=28.942 E(BOND)=1782.097 E(ANGL)=1414.286 | | E(DIHE)=2285.208 E(IMPR)=358.025 E(VDW )=550.837 E(ELEC)=-17578.789 | | E(HARM)=0.000 E(CDIH)=12.412 E(NCS )=0.000 E(NOE )=31.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.126 E(kin)=45.000 temperature=3.072 | | Etotal =36.419 grad(E)=0.214 E(BOND)=26.519 E(ANGL)=31.148 | | E(DIHE)=9.301 E(IMPR)=13.231 E(VDW )=27.841 E(ELEC)=50.663 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=2.673 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5879.231 E(kin)=5157.786 temperature=352.125 | | Etotal =-11037.017 grad(E)=29.127 E(BOND)=1797.709 E(ANGL)=1451.078 | | E(DIHE)=2284.046 E(IMPR)=370.627 E(VDW )=533.471 E(ELEC)=-17517.833 | | E(HARM)=0.000 E(CDIH)=12.052 E(NCS )=0.000 E(NOE )=31.833 | | 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)=154.005 E(kin)=47.321 temperature=3.231 | | Etotal =132.798 grad(E)=0.296 E(BOND)=33.025 E(ANGL)=51.615 | | E(DIHE)=11.469 E(IMPR)=30.332 E(VDW )=26.893 E(ELEC)=73.887 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=3.291 | | 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 626762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6111.888 E(kin)=5147.192 temperature=351.402 | | Etotal =-11259.080 grad(E)=29.005 E(BOND)=1714.741 E(ANGL)=1425.220 | | E(DIHE)=2252.895 E(IMPR)=327.137 E(VDW )=566.451 E(ELEC)=-17592.990 | | E(HARM)=0.000 E(CDIH)=13.631 E(NCS )=0.000 E(NOE )=33.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6047.877 E(kin)=5140.105 temperature=350.918 | | Etotal =-11187.982 grad(E)=28.883 E(BOND)=1782.007 E(ANGL)=1440.866 | | E(DIHE)=2266.299 E(IMPR)=331.393 E(VDW )=566.106 E(ELEC)=-17616.967 | | E(HARM)=0.000 E(CDIH)=12.082 E(NCS )=0.000 E(NOE )=30.233 | | 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)=24.848 E(kin)=30.380 temperature=2.074 | | Etotal =42.798 grad(E)=0.206 E(BOND)=25.544 E(ANGL)=25.178 | | E(DIHE)=12.141 E(IMPR)=8.741 E(VDW )=22.991 E(ELEC)=26.086 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=3.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5935.447 E(kin)=5151.892 temperature=351.723 | | Etotal =-11087.339 grad(E)=29.046 E(BOND)=1792.475 E(ANGL)=1447.674 | | E(DIHE)=2278.130 E(IMPR)=357.549 E(VDW )=544.350 E(ELEC)=-17550.878 | | E(HARM)=0.000 E(CDIH)=12.062 E(NCS )=0.000 E(NOE )=31.300 | | 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 150 steps ----------------------- | E(kin)+E(total)=149.459 E(kin)=43.243 temperature=2.952 | | Etotal =132.030 grad(E)=0.293 E(BOND)=31.613 E(ANGL)=44.839 | | E(DIHE)=14.381 E(IMPR)=31.319 E(VDW )=29.917 E(ELEC)=77.783 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=3.422 | | 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 628800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6162.701 E(kin)=5190.502 temperature=354.359 | | Etotal =-11353.204 grad(E)=28.763 E(BOND)=1741.521 E(ANGL)=1423.650 | | E(DIHE)=2256.292 E(IMPR)=345.906 E(VDW )=612.475 E(ELEC)=-17774.259 | | E(HARM)=0.000 E(CDIH)=11.803 E(NCS )=0.000 E(NOE )=29.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6102.528 E(kin)=5134.098 temperature=350.508 | | Etotal =-11236.626 grad(E)=28.804 E(BOND)=1775.820 E(ANGL)=1425.824 | | E(DIHE)=2260.210 E(IMPR)=342.528 E(VDW )=581.430 E(ELEC)=-17670.575 | | E(HARM)=0.000 E(CDIH)=12.018 E(NCS )=0.000 E(NOE )=36.119 | | 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)=20.203 E(kin)=36.789 temperature=2.512 | | Etotal =46.173 grad(E)=0.161 E(BOND)=26.300 E(ANGL)=22.844 | | E(DIHE)=4.493 E(IMPR)=8.591 E(VDW )=15.344 E(ELEC)=39.626 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=2.899 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5977.217 E(kin)=5147.443 temperature=351.419 | | Etotal =-11124.661 grad(E)=28.985 E(BOND)=1788.311 E(ANGL)=1442.211 | | E(DIHE)=2273.650 E(IMPR)=353.794 E(VDW )=553.620 E(ELEC)=-17580.802 | | E(HARM)=0.000 E(CDIH)=12.051 E(NCS )=0.000 E(NOE )=32.505 | | 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 200 steps ----------------------- | E(kin)+E(total)=148.626 E(kin)=42.429 temperature=2.897 | | Etotal =133.363 grad(E)=0.286 E(BOND)=31.216 E(ANGL)=41.568 | | E(DIHE)=14.845 E(IMPR)=28.221 E(VDW )=31.432 E(ELEC)=87.273 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=3.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.01194 0.04383 0.00816 ang. mom. [amu A/ps] : 3555.21771 61752.14155 15360.11967 kin. ener. [Kcal/mol] : 0.62537 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6539.272 E(kin)=4661.543 temperature=318.247 | | Etotal =-11200.815 grad(E)=28.869 E(BOND)=1712.447 E(ANGL)=1466.751 | | E(DIHE)=2256.292 E(IMPR)=484.268 E(VDW )=612.475 E(ELEC)=-17774.259 | | E(HARM)=0.000 E(CDIH)=11.803 E(NCS )=0.000 E(NOE )=29.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6827.755 E(kin)=4783.764 temperature=326.591 | | Etotal =-11611.519 grad(E)=28.076 E(BOND)=1679.668 E(ANGL)=1321.083 | | E(DIHE)=2259.383 E(IMPR)=326.253 E(VDW )=643.307 E(ELEC)=-17885.683 | | E(HARM)=0.000 E(CDIH)=10.606 E(NCS )=0.000 E(NOE )=33.864 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6715.349 E(kin)=4798.016 temperature=327.564 | | Etotal =-11513.365 grad(E)=28.159 E(BOND)=1708.273 E(ANGL)=1362.108 | | E(DIHE)=2258.601 E(IMPR)=346.813 E(VDW )=628.778 E(ELEC)=-17863.155 | | E(HARM)=0.000 E(CDIH)=10.810 E(NCS )=0.000 E(NOE )=34.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.505 E(kin)=43.015 temperature=2.937 | | Etotal =107.565 grad(E)=0.247 E(BOND)=24.199 E(ANGL)=43.565 | | E(DIHE)=4.617 E(IMPR)=37.425 E(VDW )=21.019 E(ELEC)=34.849 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=2.812 | | 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 629402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6957.562 E(kin)=4776.268 temperature=326.079 | | Etotal =-11733.829 grad(E)=28.001 E(BOND)=1685.806 E(ANGL)=1322.773 | | E(DIHE)=2279.448 E(IMPR)=315.758 E(VDW )=583.047 E(ELEC)=-17972.050 | | E(HARM)=0.000 E(CDIH)=13.260 E(NCS )=0.000 E(NOE )=38.129 | | 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)=-6911.455 E(kin)=4776.333 temperature=326.083 | | Etotal =-11687.788 grad(E)=27.903 E(BOND)=1682.040 E(ANGL)=1344.291 | | E(DIHE)=2267.055 E(IMPR)=318.310 E(VDW )=571.684 E(ELEC)=-17918.967 | | E(HARM)=0.000 E(CDIH)=13.661 E(NCS )=0.000 E(NOE )=34.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.821 E(kin)=24.510 temperature=1.673 | | Etotal =41.659 grad(E)=0.184 E(BOND)=23.646 E(ANGL)=24.631 | | E(DIHE)=9.289 E(IMPR)=11.282 E(VDW )=26.363 E(ELEC)=45.994 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=3.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6813.402 E(kin)=4787.175 temperature=326.823 | | Etotal =-11600.577 grad(E)=28.031 E(BOND)=1695.157 E(ANGL)=1353.200 | | E(DIHE)=2262.828 E(IMPR)=332.562 E(VDW )=600.231 E(ELEC)=-17891.061 | | E(HARM)=0.000 E(CDIH)=12.235 E(NCS )=0.000 E(NOE )=34.272 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.397 E(kin)=36.648 temperature=2.502 | | Etotal =119.410 grad(E)=0.253 E(BOND)=27.284 E(ANGL)=36.492 | | E(DIHE)=8.466 E(IMPR)=31.098 E(VDW )=37.194 E(ELEC)=49.434 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=3.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6985.544 E(kin)=4737.891 temperature=323.459 | | Etotal =-11723.434 grad(E)=28.022 E(BOND)=1675.698 E(ANGL)=1326.525 | | E(DIHE)=2266.646 E(IMPR)=325.097 E(VDW )=666.896 E(ELEC)=-18028.293 | | E(HARM)=0.000 E(CDIH)=10.738 E(NCS )=0.000 E(NOE )=33.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7010.182 E(kin)=4763.352 temperature=325.197 | | Etotal =-11773.534 grad(E)=27.746 E(BOND)=1681.166 E(ANGL)=1318.171 | | E(DIHE)=2273.627 E(IMPR)=318.659 E(VDW )=647.393 E(ELEC)=-18060.027 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=35.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.256 E(kin)=32.756 temperature=2.236 | | Etotal =37.480 grad(E)=0.170 E(BOND)=23.640 E(ANGL)=20.106 | | E(DIHE)=5.926 E(IMPR)=10.676 E(VDW )=54.481 E(ELEC)=47.512 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=3.169 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6878.995 E(kin)=4779.234 temperature=326.281 | | Etotal =-11658.229 grad(E)=27.936 E(BOND)=1690.493 E(ANGL)=1341.523 | | E(DIHE)=2266.427 E(IMPR)=327.927 E(VDW )=615.952 E(ELEC)=-17947.383 | | E(HARM)=0.000 E(CDIH)=12.060 E(NCS )=0.000 E(NOE )=34.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.085 E(kin)=37.137 temperature=2.535 | | Etotal =128.925 grad(E)=0.265 E(BOND)=26.946 E(ANGL)=35.989 | | E(DIHE)=9.241 E(IMPR)=26.938 E(VDW )=49.050 E(ELEC)=93.413 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=3.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6998.524 E(kin)=4741.940 temperature=323.735 | | Etotal =-11740.464 grad(E)=27.974 E(BOND)=1696.335 E(ANGL)=1335.131 | | E(DIHE)=2264.448 E(IMPR)=305.190 E(VDW )=553.568 E(ELEC)=-17937.873 | | E(HARM)=0.000 E(CDIH)=13.740 E(NCS )=0.000 E(NOE )=28.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6991.658 E(kin)=4762.003 temperature=325.105 | | Etotal =-11753.660 grad(E)=27.775 E(BOND)=1680.715 E(ANGL)=1323.047 | | E(DIHE)=2259.647 E(IMPR)=324.390 E(VDW )=609.001 E(ELEC)=-17993.484 | | E(HARM)=0.000 E(CDIH)=14.522 E(NCS )=0.000 E(NOE )=28.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.525 E(kin)=23.595 temperature=1.611 | | Etotal =23.874 grad(E)=0.200 E(BOND)=21.986 E(ANGL)=22.955 | | E(DIHE)=6.221 E(IMPR)=11.120 E(VDW )=33.579 E(ELEC)=33.552 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=3.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6907.161 E(kin)=4774.926 temperature=325.987 | | Etotal =-11682.087 grad(E)=27.896 E(BOND)=1688.049 E(ANGL)=1336.904 | | E(DIHE)=2264.732 E(IMPR)=327.043 E(VDW )=614.214 E(ELEC)=-17958.908 | | E(HARM)=0.000 E(CDIH)=12.675 E(NCS )=0.000 E(NOE )=33.204 | | 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 200 steps ----------------------- | E(kin)+E(total)=132.407 E(kin)=35.060 temperature=2.394 | | Etotal =119.651 grad(E)=0.260 E(BOND)=26.140 E(ANGL)=34.163 | | E(DIHE)=9.075 E(IMPR)=24.031 E(VDW )=45.775 E(ELEC)=84.996 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=4.383 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.04919 -0.01427 0.01351 ang. mom. [amu A/ps] : 185455.08147-131401.24280 160328.96289 kin. ener. [Kcal/mol] : 0.82371 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7190.320 E(kin)=4415.205 temperature=301.429 | | Etotal =-11605.525 grad(E)=28.132 E(BOND)=1668.763 E(ANGL)=1378.714 | | E(DIHE)=2264.448 E(IMPR)=424.119 E(VDW )=553.568 E(ELEC)=-17937.873 | | E(HARM)=0.000 E(CDIH)=13.740 E(NCS )=0.000 E(NOE )=28.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7682.666 E(kin)=4403.495 temperature=300.629 | | Etotal =-12086.160 grad(E)=27.262 E(BOND)=1544.267 E(ANGL)=1236.214 | | E(DIHE)=2275.874 E(IMPR)=313.101 E(VDW )=646.687 E(ELEC)=-18149.715 | | E(HARM)=0.000 E(CDIH)=10.980 E(NCS )=0.000 E(NOE )=36.431 | | 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)=-7486.068 E(kin)=4454.604 temperature=304.119 | | Etotal =-11940.672 grad(E)=27.220 E(BOND)=1607.525 E(ANGL)=1287.718 | | E(DIHE)=2265.817 E(IMPR)=327.068 E(VDW )=596.165 E(ELEC)=-18073.151 | | E(HARM)=0.000 E(CDIH)=13.343 E(NCS )=0.000 E(NOE )=34.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.965 E(kin)=45.036 temperature=3.075 | | Etotal =125.746 grad(E)=0.315 E(BOND)=46.263 E(ANGL)=39.330 | | E(DIHE)=3.959 E(IMPR)=23.912 E(VDW )=30.980 E(ELEC)=90.265 | | E(HARM)=0.000 E(CDIH)=3.942 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 | ------------------------------------------------------------------------------- NBONDS: found 630346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7771.173 E(kin)=4388.686 temperature=299.618 | | Etotal =-12159.859 grad(E)=27.285 E(BOND)=1542.570 E(ANGL)=1277.021 | | E(DIHE)=2266.397 E(IMPR)=293.021 E(VDW )=651.013 E(ELEC)=-18246.286 | | E(HARM)=0.000 E(CDIH)=13.682 E(NCS )=0.000 E(NOE )=42.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7707.607 E(kin)=4405.095 temperature=300.739 | | Etotal =-12112.701 grad(E)=26.888 E(BOND)=1586.834 E(ANGL)=1261.193 | | E(DIHE)=2283.617 E(IMPR)=299.791 E(VDW )=664.573 E(ELEC)=-18260.532 | | E(HARM)=0.000 E(CDIH)=12.858 E(NCS )=0.000 E(NOE )=38.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.353 E(kin)=35.331 temperature=2.412 | | Etotal =54.473 grad(E)=0.256 E(BOND)=33.674 E(ANGL)=28.645 | | E(DIHE)=6.684 E(IMPR)=12.116 E(VDW )=28.053 E(ELEC)=40.598 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=5.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7596.838 E(kin)=4429.849 temperature=302.429 | | Etotal =-12026.687 grad(E)=27.054 E(BOND)=1597.179 E(ANGL)=1274.455 | | E(DIHE)=2274.717 E(IMPR)=313.430 E(VDW )=630.369 E(ELEC)=-18166.841 | | E(HARM)=0.000 E(CDIH)=13.101 E(NCS )=0.000 E(NOE )=36.904 | | 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 100 steps ----------------------- | E(kin)+E(total)=151.683 E(kin)=47.445 temperature=3.239 | | Etotal =129.569 grad(E)=0.332 E(BOND)=41.763 E(ANGL)=36.873 | | E(DIHE)=10.459 E(IMPR)=23.351 E(VDW )=45.203 E(ELEC)=116.944 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=4.600 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7786.821 E(kin)=4435.865 temperature=302.839 | | Etotal =-12222.686 grad(E)=27.006 E(BOND)=1564.248 E(ANGL)=1246.510 | | E(DIHE)=2271.434 E(IMPR)=298.600 E(VDW )=656.887 E(ELEC)=-18312.983 | | E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=39.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7779.570 E(kin)=4397.744 temperature=300.237 | | Etotal =-12177.314 grad(E)=26.775 E(BOND)=1576.197 E(ANGL)=1264.813 | | E(DIHE)=2267.737 E(IMPR)=303.067 E(VDW )=654.037 E(ELEC)=-18290.853 | | E(HARM)=0.000 E(CDIH)=11.675 E(NCS )=0.000 E(NOE )=36.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.429 E(kin)=39.784 temperature=2.716 | | Etotal =42.807 grad(E)=0.329 E(BOND)=27.725 E(ANGL)=32.163 | | E(DIHE)=3.472 E(IMPR)=11.083 E(VDW )=23.293 E(ELEC)=35.809 | | E(HARM)=0.000 E(CDIH)=2.753 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 150 steps ----------------------------- | E(kin)+E(total)=-7657.748 E(kin)=4419.147 temperature=301.698 | | Etotal =-12076.896 grad(E)=26.961 E(BOND)=1590.185 E(ANGL)=1271.241 | | E(DIHE)=2272.390 E(IMPR)=309.976 E(VDW )=638.258 E(ELEC)=-18208.179 | | E(HARM)=0.000 E(CDIH)=12.625 E(NCS )=0.000 E(NOE )=36.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.195 E(kin)=47.512 temperature=3.244 | | Etotal =129.788 grad(E)=0.356 E(BOND)=38.946 E(ANGL)=35.663 | | E(DIHE)=9.369 E(IMPR)=20.696 E(VDW )=40.835 E(ELEC)=113.852 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=4.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7938.758 E(kin)=4430.258 temperature=302.457 | | Etotal =-12369.016 grad(E)=26.521 E(BOND)=1530.716 E(ANGL)=1274.301 | | E(DIHE)=2258.825 E(IMPR)=305.055 E(VDW )=771.522 E(ELEC)=-18558.403 | | E(HARM)=0.000 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=38.853 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7901.753 E(kin)=4412.041 temperature=301.213 | | Etotal =-12313.795 grad(E)=26.613 E(BOND)=1574.159 E(ANGL)=1234.382 | | E(DIHE)=2267.429 E(IMPR)=295.919 E(VDW )=730.270 E(ELEC)=-18463.990 | | E(HARM)=0.000 E(CDIH)=10.828 E(NCS )=0.000 E(NOE )=37.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.581 E(kin)=34.207 temperature=2.335 | | Etotal =48.754 grad(E)=0.320 E(BOND)=25.954 E(ANGL)=28.579 | | E(DIHE)=8.069 E(IMPR)=14.256 E(VDW )=27.252 E(ELEC)=64.979 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=2.404 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7718.750 E(kin)=4417.371 temperature=301.577 | | Etotal =-12136.121 grad(E)=26.874 E(BOND)=1586.179 E(ANGL)=1262.026 | | E(DIHE)=2271.150 E(IMPR)=306.461 E(VDW )=661.261 E(ELEC)=-18272.131 | | E(HARM)=0.000 E(CDIH)=12.176 E(NCS )=0.000 E(NOE )=36.757 | | 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 200 steps ----------------------- | E(kin)+E(total)=169.925 E(kin)=44.666 temperature=3.049 | | Etotal =154.112 grad(E)=0.379 E(BOND)=36.799 E(ANGL)=37.588 | | E(DIHE)=9.312 E(IMPR)=20.226 E(VDW )=54.988 E(ELEC)=151.813 | | E(HARM)=0.000 E(CDIH)=3.549 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : -0.00012 -0.01228 -0.07088 ang. mom. [amu A/ps] : 206563.42038 -128.20503-259125.38366 kin. ener. [Kcal/mol] : 1.51931 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8166.761 E(kin)=4094.451 temperature=279.531 | | Etotal =-12261.212 grad(E)=26.892 E(BOND)=1505.256 E(ANGL)=1315.265 | | E(DIHE)=2258.825 E(IMPR)=397.356 E(VDW )=771.522 E(ELEC)=-18558.403 | | E(HARM)=0.000 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=38.853 | | 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 635194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8643.788 E(kin)=4016.282 temperature=274.194 | | Etotal =-12660.070 grad(E)=26.154 E(BOND)=1521.326 E(ANGL)=1209.434 | | E(DIHE)=2258.487 E(IMPR)=283.424 E(VDW )=685.885 E(ELEC)=-18661.448 | | E(HARM)=0.000 E(CDIH)=7.349 E(NCS )=0.000 E(NOE )=35.473 | | 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)=-8444.501 E(kin)=4085.368 temperature=278.911 | | Etotal =-12529.869 grad(E)=26.325 E(BOND)=1523.157 E(ANGL)=1188.886 | | E(DIHE)=2264.031 E(IMPR)=292.134 E(VDW )=720.172 E(ELEC)=-18564.841 | | E(HARM)=0.000 E(CDIH)=10.829 E(NCS )=0.000 E(NOE )=35.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.050 E(kin)=31.221 temperature=2.131 | | Etotal =119.029 grad(E)=0.357 E(BOND)=23.306 E(ANGL)=31.985 | | E(DIHE)=4.910 E(IMPR)=23.627 E(VDW )=35.403 E(ELEC)=45.351 | | E(HARM)=0.000 E(CDIH)=2.755 E(NCS )=0.000 E(NOE )=5.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8655.641 E(kin)=4050.870 temperature=276.556 | | Etotal =-12706.511 grad(E)=25.758 E(BOND)=1476.408 E(ANGL)=1180.594 | | E(DIHE)=2263.831 E(IMPR)=250.011 E(VDW )=802.936 E(ELEC)=-18728.079 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=41.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8665.842 E(kin)=4029.586 temperature=275.102 | | Etotal =-12695.428 grad(E)=25.987 E(BOND)=1496.361 E(ANGL)=1178.679 | | E(DIHE)=2256.178 E(IMPR)=280.297 E(VDW )=737.307 E(ELEC)=-18691.944 | | E(HARM)=0.000 E(CDIH)=10.454 E(NCS )=0.000 E(NOE )=37.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.958 E(kin)=22.936 temperature=1.566 | | Etotal =23.859 grad(E)=0.213 E(BOND)=24.038 E(ANGL)=27.974 | | E(DIHE)=5.804 E(IMPR)=11.564 E(VDW )=31.780 E(ELEC)=38.591 | | E(HARM)=0.000 E(CDIH)=3.474 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8555.172 E(kin)=4057.477 temperature=277.007 | | Etotal =-12612.648 grad(E)=26.156 E(BOND)=1509.759 E(ANGL)=1183.783 | | E(DIHE)=2260.105 E(IMPR)=286.216 E(VDW )=728.740 E(ELEC)=-18628.393 | | E(HARM)=0.000 E(CDIH)=10.642 E(NCS )=0.000 E(NOE )=36.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.920 E(kin)=39.094 temperature=2.669 | | Etotal =119.252 grad(E)=0.339 E(BOND)=27.203 E(ANGL)=30.477 | | E(DIHE)=6.657 E(IMPR)=19.520 E(VDW )=34.714 E(ELEC)=76.235 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=4.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8673.963 E(kin)=4064.444 temperature=277.482 | | Etotal =-12738.407 grad(E)=25.890 E(BOND)=1476.799 E(ANGL)=1111.365 | | E(DIHE)=2264.940 E(IMPR)=277.766 E(VDW )=669.920 E(ELEC)=-18580.758 | | E(HARM)=0.000 E(CDIH)=8.179 E(NCS )=0.000 E(NOE )=33.380 | | 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)=-8664.004 E(kin)=4030.932 temperature=275.194 | | Etotal =-12694.936 grad(E)=25.988 E(BOND)=1502.476 E(ANGL)=1150.661 | | E(DIHE)=2268.072 E(IMPR)=275.593 E(VDW )=724.483 E(ELEC)=-18661.374 | | E(HARM)=0.000 E(CDIH)=10.506 E(NCS )=0.000 E(NOE )=34.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.979 E(kin)=24.663 temperature=1.684 | | Etotal =25.798 grad(E)=0.154 E(BOND)=27.427 E(ANGL)=24.412 | | E(DIHE)=4.862 E(IMPR)=7.984 E(VDW )=53.869 E(ELEC)=69.783 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=3.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8591.449 E(kin)=4048.628 temperature=276.402 | | Etotal =-12640.077 grad(E)=26.100 E(BOND)=1507.332 E(ANGL)=1172.742 | | E(DIHE)=2262.760 E(IMPR)=282.675 E(VDW )=727.321 E(ELEC)=-18639.387 | | E(HARM)=0.000 E(CDIH)=10.596 E(NCS )=0.000 E(NOE )=35.883 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.904 E(kin)=37.124 temperature=2.535 | | Etotal =105.864 grad(E)=0.301 E(BOND)=27.493 E(ANGL)=32.583 | | E(DIHE)=7.178 E(IMPR)=17.330 E(VDW )=42.127 E(ELEC)=75.759 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=4.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8746.397 E(kin)=4025.848 temperature=274.847 | | Etotal =-12772.245 grad(E)=26.164 E(BOND)=1503.706 E(ANGL)=1183.428 | | E(DIHE)=2237.390 E(IMPR)=284.066 E(VDW )=880.673 E(ELEC)=-18906.371 | | E(HARM)=0.000 E(CDIH)=8.490 E(NCS )=0.000 E(NOE )=36.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8734.291 E(kin)=4036.571 temperature=275.579 | | Etotal =-12770.861 grad(E)=25.894 E(BOND)=1498.933 E(ANGL)=1169.340 | | E(DIHE)=2257.089 E(IMPR)=280.558 E(VDW )=767.362 E(ELEC)=-18792.249 | | E(HARM)=0.000 E(CDIH)=12.140 E(NCS )=0.000 E(NOE )=35.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.344 E(kin)=27.144 temperature=1.853 | | Etotal =27.931 grad(E)=0.216 E(BOND)=17.137 E(ANGL)=20.828 | | E(DIHE)=8.769 E(IMPR)=13.888 E(VDW )=73.825 E(ELEC)=101.467 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=1.320 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8627.160 E(kin)=4045.614 temperature=276.197 | | Etotal =-12672.773 grad(E)=26.048 E(BOND)=1505.232 E(ANGL)=1171.891 | | E(DIHE)=2261.343 E(IMPR)=282.146 E(VDW )=737.331 E(ELEC)=-18677.602 | | E(HARM)=0.000 E(CDIH)=10.982 E(NCS )=0.000 E(NOE )=35.904 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.867 E(kin)=35.286 temperature=2.409 | | Etotal =108.663 grad(E)=0.296 E(BOND)=25.564 E(ANGL)=30.114 | | E(DIHE)=7.994 E(IMPR)=16.562 E(VDW )=54.719 E(ELEC)=106.112 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=3.650 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : -0.03705 -0.00782 -0.01157 ang. mom. [amu A/ps] : -60783.99856 -1659.46531 -85721.68861 kin. ener. [Kcal/mol] : 0.46034 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9050.067 E(kin)=3620.189 temperature=247.153 | | Etotal =-12670.256 grad(E)=26.730 E(BOND)=1480.774 E(ANGL)=1223.951 | | E(DIHE)=2237.390 E(IMPR)=368.465 E(VDW )=880.673 E(ELEC)=-18906.371 | | E(HARM)=0.000 E(CDIH)=8.490 E(NCS )=0.000 E(NOE )=36.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9504.451 E(kin)=3710.408 temperature=253.312 | | Etotal =-13214.858 grad(E)=25.006 E(BOND)=1423.205 E(ANGL)=1021.497 | | E(DIHE)=2264.752 E(IMPR)=261.664 E(VDW )=764.781 E(ELEC)=-19000.985 | | E(HARM)=0.000 E(CDIH)=11.788 E(NCS )=0.000 E(NOE )=38.440 | | 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)=-9338.342 E(kin)=3718.516 temperature=253.865 | | Etotal =-13056.857 grad(E)=25.488 E(BOND)=1454.747 E(ANGL)=1102.364 | | E(DIHE)=2261.309 E(IMPR)=276.562 E(VDW )=771.041 E(ELEC)=-18971.761 | | E(HARM)=0.000 E(CDIH)=12.228 E(NCS )=0.000 E(NOE )=36.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.019 E(kin)=38.981 temperature=2.661 | | Etotal =123.459 grad(E)=0.342 E(BOND)=32.590 E(ANGL)=39.060 | | E(DIHE)=9.059 E(IMPR)=20.540 E(VDW )=46.840 E(ELEC)=28.938 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=3.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9580.363 E(kin)=3654.490 temperature=249.494 | | Etotal =-13234.853 grad(E)=25.192 E(BOND)=1437.305 E(ANGL)=1100.412 | | E(DIHE)=2252.013 E(IMPR)=246.616 E(VDW )=896.821 E(ELEC)=-19217.052 | | E(HARM)=0.000 E(CDIH)=8.742 E(NCS )=0.000 E(NOE )=40.290 | | 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)=-9533.083 E(kin)=3670.270 temperature=250.572 | | Etotal =-13203.352 grad(E)=25.143 E(BOND)=1428.488 E(ANGL)=1063.947 | | E(DIHE)=2268.128 E(IMPR)=257.182 E(VDW )=855.516 E(ELEC)=-19126.078 | | E(HARM)=0.000 E(CDIH)=10.978 E(NCS )=0.000 E(NOE )=38.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.878 E(kin)=21.533 temperature=1.470 | | Etotal =35.518 grad(E)=0.253 E(BOND)=33.716 E(ANGL)=20.376 | | E(DIHE)=7.853 E(IMPR)=7.729 E(VDW )=46.002 E(ELEC)=74.104 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=3.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9435.712 E(kin)=3694.393 temperature=252.219 | | Etotal =-13130.105 grad(E)=25.315 E(BOND)=1441.617 E(ANGL)=1083.156 | | E(DIHE)=2264.718 E(IMPR)=266.872 E(VDW )=813.278 E(ELEC)=-19048.920 | | E(HARM)=0.000 E(CDIH)=11.603 E(NCS )=0.000 E(NOE )=37.570 | | 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 100 steps ----------------------- | E(kin)+E(total)=142.923 E(kin)=39.667 temperature=2.708 | | Etotal =116.692 grad(E)=0.347 E(BOND)=35.663 E(ANGL)=36.598 | | E(DIHE)=9.137 E(IMPR)=18.295 E(VDW )=62.762 E(ELEC)=95.487 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=3.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9703.648 E(kin)=3680.555 temperature=251.274 | | Etotal =-13384.204 grad(E)=24.736 E(BOND)=1437.755 E(ANGL)=1055.142 | | E(DIHE)=2253.520 E(IMPR)=246.083 E(VDW )=811.807 E(ELEC)=-19228.787 | | E(HARM)=0.000 E(CDIH)=8.933 E(NCS )=0.000 E(NOE )=31.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9664.542 E(kin)=3677.206 temperature=251.045 | | Etotal =-13341.748 grad(E)=24.961 E(BOND)=1414.845 E(ANGL)=1057.113 | | E(DIHE)=2249.723 E(IMPR)=258.511 E(VDW )=874.290 E(ELEC)=-19241.251 | | E(HARM)=0.000 E(CDIH)=10.855 E(NCS )=0.000 E(NOE )=34.165 | | 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)=43.182 E(kin)=22.427 temperature=1.531 | | Etotal =39.989 grad(E)=0.166 E(BOND)=28.266 E(ANGL)=16.307 | | E(DIHE)=5.896 E(IMPR)=8.833 E(VDW )=27.688 E(ELEC)=46.135 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=3.445 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9511.989 E(kin)=3688.664 temperature=251.827 | | Etotal =-13200.653 grad(E)=25.197 E(BOND)=1432.693 E(ANGL)=1074.475 | | E(DIHE)=2259.720 E(IMPR)=264.085 E(VDW )=833.616 E(ELEC)=-19113.030 | | E(HARM)=0.000 E(CDIH)=11.354 E(NCS )=0.000 E(NOE )=36.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.859 E(kin)=35.809 temperature=2.445 | | Etotal =139.875 grad(E)=0.343 E(BOND)=35.686 E(ANGL)=33.650 | | E(DIHE)=10.827 E(IMPR)=16.269 E(VDW )=60.900 E(ELEC)=122.508 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=3.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9717.548 E(kin)=3678.685 temperature=251.146 | | Etotal =-13396.233 grad(E)=24.697 E(BOND)=1432.807 E(ANGL)=1053.099 | | E(DIHE)=2258.036 E(IMPR)=244.660 E(VDW )=761.892 E(ELEC)=-19190.868 | | E(HARM)=0.000 E(CDIH)=12.045 E(NCS )=0.000 E(NOE )=32.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9686.098 E(kin)=3663.332 temperature=250.098 | | Etotal =-13349.431 grad(E)=24.937 E(BOND)=1411.793 E(ANGL)=1067.376 | | E(DIHE)=2250.563 E(IMPR)=249.415 E(VDW )=760.563 E(ELEC)=-19131.527 | | E(HARM)=0.000 E(CDIH)=9.644 E(NCS )=0.000 E(NOE )=32.741 | | 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)=12.357 E(kin)=27.738 temperature=1.894 | | Etotal =29.652 grad(E)=0.206 E(BOND)=32.797 E(ANGL)=22.280 | | E(DIHE)=3.391 E(IMPR)=11.902 E(VDW )=20.031 E(ELEC)=33.692 | | E(HARM)=0.000 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=1.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9555.516 E(kin)=3682.331 temperature=251.395 | | Etotal =-13237.847 grad(E)=25.132 E(BOND)=1427.468 E(ANGL)=1072.700 | | E(DIHE)=2257.430 E(IMPR)=260.418 E(VDW )=815.353 E(ELEC)=-19117.654 | | E(HARM)=0.000 E(CDIH)=10.926 E(NCS )=0.000 E(NOE )=35.511 | | 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 200 steps ----------------------- | E(kin)+E(total)=158.521 E(kin)=35.698 temperature=2.437 | | Etotal =138.000 grad(E)=0.334 E(BOND)=36.138 E(ANGL)=31.349 | | E(DIHE)=10.320 E(IMPR)=16.561 E(VDW )=62.310 E(ELEC)=107.723 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=3.812 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00470 0.00687 0.02451 ang. mom. [amu A/ps] : 44096.48534-136282.52377 193354.54665 kin. ener. [Kcal/mol] : 0.19670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9965.356 E(kin)=3342.808 temperature=228.216 | | Etotal =-13308.164 grad(E)=25.396 E(BOND)=1412.366 E(ANGL)=1090.422 | | E(DIHE)=2258.036 E(IMPR)=315.846 E(VDW )=761.892 E(ELEC)=-19190.868 | | E(HARM)=0.000 E(CDIH)=12.045 E(NCS )=0.000 E(NOE )=32.097 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10383.477 E(kin)=3360.298 temperature=229.410 | | Etotal =-13743.774 grad(E)=23.928 E(BOND)=1373.775 E(ANGL)=959.756 | | E(DIHE)=2255.618 E(IMPR)=243.534 E(VDW )=867.659 E(ELEC)=-19490.116 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=40.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10223.163 E(kin)=3346.668 temperature=228.479 | | Etotal =-13569.830 grad(E)=24.543 E(BOND)=1372.730 E(ANGL)=1004.054 | | E(DIHE)=2251.857 E(IMPR)=256.909 E(VDW )=786.943 E(ELEC)=-19285.575 | | E(HARM)=0.000 E(CDIH)=9.378 E(NCS )=0.000 E(NOE )=33.873 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.890 E(kin)=32.419 temperature=2.213 | | Etotal =90.707 grad(E)=0.268 E(BOND)=20.712 E(ANGL)=30.716 | | E(DIHE)=5.383 E(IMPR)=15.168 E(VDW )=34.684 E(ELEC)=85.028 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=2.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10536.679 E(kin)=3285.233 temperature=224.285 | | Etotal =-13821.912 grad(E)=23.933 E(BOND)=1359.827 E(ANGL)=981.016 | | E(DIHE)=2250.848 E(IMPR)=236.518 E(VDW )=1000.458 E(ELEC)=-19701.741 | | E(HARM)=0.000 E(CDIH)=9.168 E(NCS )=0.000 E(NOE )=41.994 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10467.297 E(kin)=3312.856 temperature=226.171 | | Etotal =-13780.153 grad(E)=24.104 E(BOND)=1353.346 E(ANGL)=970.246 | | E(DIHE)=2254.159 E(IMPR)=248.143 E(VDW )=966.292 E(ELEC)=-19619.623 | | E(HARM)=0.000 E(CDIH)=10.732 E(NCS )=0.000 E(NOE )=36.551 | | 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)=53.362 E(kin)=24.349 temperature=1.662 | | Etotal =55.598 grad(E)=0.213 E(BOND)=23.794 E(ANGL)=19.835 | | E(DIHE)=3.630 E(IMPR)=10.146 E(VDW )=47.120 E(ELEC)=92.633 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=3.133 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10345.230 E(kin)=3329.762 temperature=227.325 | | Etotal =-13674.992 grad(E)=24.324 E(BOND)=1363.038 E(ANGL)=987.150 | | E(DIHE)=2253.008 E(IMPR)=252.526 E(VDW )=876.618 E(ELEC)=-19452.599 | | E(HARM)=0.000 E(CDIH)=10.055 E(NCS )=0.000 E(NOE )=35.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.539 E(kin)=33.283 temperature=2.272 | | Etotal =129.299 grad(E)=0.327 E(BOND)=24.321 E(ANGL)=30.890 | | E(DIHE)=4.733 E(IMPR)=13.628 E(VDW )=98.758 E(ELEC)=189.215 | | E(HARM)=0.000 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=3.211 | | 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 648163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10542.649 E(kin)=3305.410 temperature=225.662 | | Etotal =-13848.059 grad(E)=24.010 E(BOND)=1309.351 E(ANGL)=970.019 | | E(DIHE)=2252.147 E(IMPR)=251.711 E(VDW )=950.975 E(ELEC)=-19621.059 | | E(HARM)=0.000 E(CDIH)=7.360 E(NCS )=0.000 E(NOE )=31.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10554.106 E(kin)=3297.290 temperature=225.108 | | Etotal =-13851.396 grad(E)=23.937 E(BOND)=1338.155 E(ANGL)=964.072 | | E(DIHE)=2251.329 E(IMPR)=246.939 E(VDW )=948.658 E(ELEC)=-19647.475 | | E(HARM)=0.000 E(CDIH)=10.288 E(NCS )=0.000 E(NOE )=36.639 | | 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)=13.394 E(kin)=20.063 temperature=1.370 | | Etotal =22.913 grad(E)=0.224 E(BOND)=23.145 E(ANGL)=22.757 | | E(DIHE)=3.633 E(IMPR)=8.566 E(VDW )=21.465 E(ELEC)=27.679 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10414.855 E(kin)=3318.938 temperature=226.586 | | Etotal =-13733.793 grad(E)=24.195 E(BOND)=1354.744 E(ANGL)=979.458 | | E(DIHE)=2252.448 E(IMPR)=250.664 E(VDW )=900.631 E(ELEC)=-19517.558 | | E(HARM)=0.000 E(CDIH)=10.133 E(NCS )=0.000 E(NOE )=35.688 | | 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 150 steps ----------------------- | E(kin)+E(total)=157.045 E(kin)=33.272 temperature=2.271 | | Etotal =135.040 grad(E)=0.348 E(BOND)=26.655 E(ANGL)=30.448 | | E(DIHE)=4.468 E(IMPR)=12.458 E(VDW )=88.368 E(ELEC)=180.452 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=3.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10569.350 E(kin)=3272.618 temperature=223.424 | | Etotal =-13841.968 grad(E)=24.057 E(BOND)=1344.382 E(ANGL)=1001.087 | | E(DIHE)=2257.554 E(IMPR)=251.567 E(VDW )=999.494 E(ELEC)=-19747.556 | | E(HARM)=0.000 E(CDIH)=13.761 E(NCS )=0.000 E(NOE )=37.743 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10562.104 E(kin)=3298.246 temperature=225.173 | | Etotal =-13860.350 grad(E)=23.978 E(BOND)=1340.564 E(ANGL)=970.516 | | E(DIHE)=2252.263 E(IMPR)=250.766 E(VDW )=952.091 E(ELEC)=-19669.975 | | E(HARM)=0.000 E(CDIH)=10.379 E(NCS )=0.000 E(NOE )=33.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.670 E(kin)=19.068 temperature=1.302 | | Etotal =21.130 grad(E)=0.233 E(BOND)=24.165 E(ANGL)=20.743 | | E(DIHE)=3.849 E(IMPR)=8.595 E(VDW )=28.160 E(ELEC)=44.923 | | E(HARM)=0.000 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=3.159 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10451.668 E(kin)=3313.765 temperature=226.233 | | Etotal =-13765.432 grad(E)=24.140 E(BOND)=1351.199 E(ANGL)=977.222 | | E(DIHE)=2252.402 E(IMPR)=250.689 E(VDW )=913.496 E(ELEC)=-19555.662 | | E(HARM)=0.000 E(CDIH)=10.194 E(NCS )=0.000 E(NOE )=35.027 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.322 E(kin)=31.645 temperature=2.160 | | Etotal =129.582 grad(E)=0.336 E(BOND)=26.769 E(ANGL)=28.599 | | E(DIHE)=4.322 E(IMPR)=11.614 E(VDW )=80.941 E(ELEC)=171.121 | | E(HARM)=0.000 E(CDIH)=2.410 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.04683 -0.03015 -0.01175 ang. mom. [amu A/ps] : 69974.86779 -87518.55549 28620.13498 kin. ener. [Kcal/mol] : 0.95117 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10842.707 E(kin)=2967.660 temperature=202.604 | | Etotal =-13810.367 grad(E)=24.215 E(BOND)=1323.501 E(ANGL)=1036.491 | | E(DIHE)=2257.554 E(IMPR)=268.645 E(VDW )=999.494 E(ELEC)=-19747.556 | | E(HARM)=0.000 E(CDIH)=13.761 E(NCS )=0.000 E(NOE )=37.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11356.695 E(kin)=2959.100 temperature=202.020 | | Etotal =-14315.796 grad(E)=22.764 E(BOND)=1255.214 E(ANGL)=916.318 | | E(DIHE)=2236.086 E(IMPR)=228.017 E(VDW )=962.987 E(ELEC)=-19955.147 | | E(HARM)=0.000 E(CDIH)=9.346 E(NCS )=0.000 E(NOE )=31.384 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11156.837 E(kin)=2991.958 temperature=204.263 | | Etotal =-14148.795 grad(E)=23.199 E(BOND)=1290.921 E(ANGL)=928.144 | | E(DIHE)=2248.700 E(IMPR)=233.484 E(VDW )=948.105 E(ELEC)=-19842.995 | | E(HARM)=0.000 E(CDIH)=11.148 E(NCS )=0.000 E(NOE )=33.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.736 E(kin)=31.042 temperature=2.119 | | Etotal =131.803 grad(E)=0.370 E(BOND)=27.812 E(ANGL)=29.639 | | E(DIHE)=7.607 E(IMPR)=15.786 E(VDW )=25.215 E(ELEC)=62.379 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=2.753 | | 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 652689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11403.091 E(kin)=2933.758 temperature=200.290 | | Etotal =-14336.849 grad(E)=22.474 E(BOND)=1297.519 E(ANGL)=909.245 | | E(DIHE)=2251.846 E(IMPR)=231.007 E(VDW )=1105.682 E(ELEC)=-20181.604 | | E(HARM)=0.000 E(CDIH)=6.479 E(NCS )=0.000 E(NOE )=42.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11403.825 E(kin)=2934.380 temperature=200.332 | | Etotal =-14338.205 grad(E)=22.689 E(BOND)=1266.436 E(ANGL)=894.078 | | E(DIHE)=2248.142 E(IMPR)=224.607 E(VDW )=1024.009 E(ELEC)=-20042.970 | | E(HARM)=0.000 E(CDIH)=11.404 E(NCS )=0.000 E(NOE )=36.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.406 E(kin)=16.962 temperature=1.158 | | Etotal =20.026 grad(E)=0.207 E(BOND)=27.337 E(ANGL)=21.137 | | E(DIHE)=5.903 E(IMPR)=6.441 E(VDW )=61.112 E(ELEC)=75.995 | | E(HARM)=0.000 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=4.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11280.331 E(kin)=2963.169 temperature=202.297 | | Etotal =-14243.500 grad(E)=22.944 E(BOND)=1278.679 E(ANGL)=911.111 | | E(DIHE)=2248.421 E(IMPR)=229.045 E(VDW )=986.057 E(ELEC)=-19942.983 | | E(HARM)=0.000 E(CDIH)=11.276 E(NCS )=0.000 E(NOE )=34.894 | | 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)=165.505 E(kin)=38.138 temperature=2.604 | | Etotal =133.625 grad(E)=0.394 E(BOND)=30.171 E(ANGL)=30.867 | | E(DIHE)=6.814 E(IMPR)=12.847 E(VDW )=60.213 E(ELEC)=121.781 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=3.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11407.346 E(kin)=2968.901 temperature=202.689 | | Etotal =-14376.248 grad(E)=22.519 E(BOND)=1302.165 E(ANGL)=862.608 | | E(DIHE)=2264.653 E(IMPR)=225.332 E(VDW )=1025.847 E(ELEC)=-20106.175 | | E(HARM)=0.000 E(CDIH)=13.093 E(NCS )=0.000 E(NOE )=36.229 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11403.464 E(kin)=2930.759 temperature=200.085 | | Etotal =-14334.223 grad(E)=22.694 E(BOND)=1271.296 E(ANGL)=899.739 | | E(DIHE)=2258.131 E(IMPR)=222.749 E(VDW )=1089.053 E(ELEC)=-20123.549 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=37.316 | | 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)=7.943 E(kin)=20.802 temperature=1.420 | | Etotal =21.955 grad(E)=0.227 E(BOND)=24.952 E(ANGL)=22.219 | | E(DIHE)=5.330 E(IMPR)=7.583 E(VDW )=21.289 E(ELEC)=32.725 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=4.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11321.375 E(kin)=2952.366 temperature=201.560 | | Etotal =-14273.741 grad(E)=22.861 E(BOND)=1276.218 E(ANGL)=907.320 | | E(DIHE)=2251.657 E(IMPR)=226.947 E(VDW )=1020.389 E(ELEC)=-20003.171 | | E(HARM)=0.000 E(CDIH)=11.198 E(NCS )=0.000 E(NOE )=35.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.145 E(kin)=36.706 temperature=2.506 | | Etotal =117.871 grad(E)=0.367 E(BOND)=28.749 E(ANGL)=28.783 | | E(DIHE)=7.834 E(IMPR)=11.747 E(VDW )=70.182 E(ELEC)=132.248 | | E(HARM)=0.000 E(CDIH)=2.453 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 653635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11430.271 E(kin)=2894.705 temperature=197.623 | | Etotal =-14324.976 grad(E)=22.917 E(BOND)=1298.401 E(ANGL)=893.987 | | E(DIHE)=2262.494 E(IMPR)=254.829 E(VDW )=908.251 E(ELEC)=-19978.368 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=26.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11449.765 E(kin)=2931.275 temperature=200.120 | | Etotal =-14381.040 grad(E)=22.594 E(BOND)=1261.008 E(ANGL)=893.912 | | E(DIHE)=2261.146 E(IMPR)=226.791 E(VDW )=965.165 E(ELEC)=-20032.834 | | E(HARM)=0.000 E(CDIH)=11.088 E(NCS )=0.000 E(NOE )=32.684 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.360 E(kin)=21.177 temperature=1.446 | | Etotal =23.053 grad(E)=0.183 E(BOND)=21.710 E(ANGL)=17.229 | | E(DIHE)=5.464 E(IMPR)=10.401 E(VDW )=28.299 E(ELEC)=35.005 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=3.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11353.473 E(kin)=2947.093 temperature=201.200 | | Etotal =-14300.566 grad(E)=22.794 E(BOND)=1272.415 E(ANGL)=903.968 | | E(DIHE)=2254.030 E(IMPR)=226.908 E(VDW )=1006.583 E(ELEC)=-20010.587 | | E(HARM)=0.000 E(CDIH)=11.170 E(NCS )=0.000 E(NOE )=34.947 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.271 E(kin)=34.728 temperature=2.371 | | Etotal =112.746 grad(E)=0.350 E(BOND)=27.948 E(ANGL)=27.005 | | E(DIHE)=8.389 E(IMPR)=11.426 E(VDW )=66.829 E(ELEC)=116.569 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=4.180 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.01438 0.00613 -0.01960 ang. mom. [amu A/ps] : 279.12202 111989.89774-112889.26523 kin. ener. [Kcal/mol] : 0.18454 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11720.817 E(kin)=2582.269 temperature=176.293 | | Etotal =-14303.086 grad(E)=22.972 E(BOND)=1278.680 E(ANGL)=928.219 | | E(DIHE)=2262.494 E(IMPR)=262.208 E(VDW )=908.251 E(ELEC)=-19978.368 | | E(HARM)=0.000 E(CDIH)=9.247 E(NCS )=0.000 E(NOE )=26.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12144.633 E(kin)=2588.948 temperature=176.749 | | Etotal =-14733.581 grad(E)=21.536 E(BOND)=1225.322 E(ANGL)=832.342 | | E(DIHE)=2251.479 E(IMPR)=222.891 E(VDW )=1017.943 E(ELEC)=-20323.297 | | E(HARM)=0.000 E(CDIH)=7.980 E(NCS )=0.000 E(NOE )=31.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11986.099 E(kin)=2615.209 temperature=178.542 | | Etotal =-14601.307 grad(E)=21.774 E(BOND)=1215.012 E(ANGL)=844.640 | | E(DIHE)=2254.304 E(IMPR)=221.811 E(VDW )=986.926 E(ELEC)=-20168.852 | | E(HARM)=0.000 E(CDIH)=11.544 E(NCS )=0.000 E(NOE )=33.308 | | 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)=130.249 E(kin)=32.287 temperature=2.204 | | Etotal =111.654 grad(E)=0.316 E(BOND)=30.316 E(ANGL)=32.119 | | E(DIHE)=5.242 E(IMPR)=8.808 E(VDW )=32.838 E(ELEC)=98.060 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=4.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12296.406 E(kin)=2546.970 temperature=173.883 | | Etotal =-14843.376 grad(E)=20.961 E(BOND)=1221.179 E(ANGL)=815.736 | | E(DIHE)=2237.020 E(IMPR)=221.580 E(VDW )=1114.574 E(ELEC)=-20501.380 | | E(HARM)=0.000 E(CDIH)=9.643 E(NCS )=0.000 E(NOE )=38.272 | | 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)=-12240.962 E(kin)=2580.024 temperature=176.140 | | Etotal =-14820.986 grad(E)=21.236 E(BOND)=1189.508 E(ANGL)=812.048 | | E(DIHE)=2244.848 E(IMPR)=209.532 E(VDW )=1089.182 E(ELEC)=-20411.314 | | E(HARM)=0.000 E(CDIH)=11.402 E(NCS )=0.000 E(NOE )=33.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.285 E(kin)=22.641 temperature=1.546 | | Etotal =43.484 grad(E)=0.251 E(BOND)=31.387 E(ANGL)=19.035 | | E(DIHE)=5.626 E(IMPR)=7.396 E(VDW )=37.541 E(ELEC)=61.069 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=2.573 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12113.530 E(kin)=2597.616 temperature=177.341 | | Etotal =-14711.147 grad(E)=21.505 E(BOND)=1202.260 E(ANGL)=828.344 | | E(DIHE)=2249.576 E(IMPR)=215.671 E(VDW )=1038.054 E(ELEC)=-20290.083 | | E(HARM)=0.000 E(CDIH)=11.473 E(NCS )=0.000 E(NOE )=33.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=160.600 E(kin)=32.970 temperature=2.251 | | Etotal =138.721 grad(E)=0.392 E(BOND)=33.388 E(ANGL)=31.025 | | E(DIHE)=7.206 E(IMPR)=10.190 E(VDW )=62.112 E(ELEC)=146.184 | | E(HARM)=0.000 E(CDIH)=2.238 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 | ------------------------------------------------------------------------------- NBONDS: found 655434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12308.531 E(kin)=2599.178 temperature=177.448 | | Etotal =-14907.709 grad(E)=21.122 E(BOND)=1217.317 E(ANGL)=785.934 | | E(DIHE)=2225.146 E(IMPR)=206.910 E(VDW )=1014.880 E(ELEC)=-20400.630 | | E(HARM)=0.000 E(CDIH)=15.150 E(NCS )=0.000 E(NOE )=27.584 | | 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)=-12303.376 E(kin)=2566.485 temperature=175.216 | | Etotal =-14869.860 grad(E)=21.172 E(BOND)=1176.192 E(ANGL)=799.954 | | E(DIHE)=2230.382 E(IMPR)=214.061 E(VDW )=1062.014 E(ELEC)=-20396.333 | | E(HARM)=0.000 E(CDIH)=9.638 E(NCS )=0.000 E(NOE )=34.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.098 E(kin)=21.794 temperature=1.488 | | Etotal =25.359 grad(E)=0.197 E(BOND)=28.788 E(ANGL)=17.939 | | E(DIHE)=5.007 E(IMPR)=8.296 E(VDW )=37.327 E(ELEC)=59.403 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=4.100 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12176.812 E(kin)=2587.239 temperature=176.632 | | Etotal =-14764.051 grad(E)=21.394 E(BOND)=1193.571 E(ANGL)=818.881 | | E(DIHE)=2243.178 E(IMPR)=215.135 E(VDW )=1046.041 E(ELEC)=-20325.500 | | E(HARM)=0.000 E(CDIH)=10.862 E(NCS )=0.000 E(NOE )=33.782 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.030 E(kin)=33.142 temperature=2.263 | | Etotal =136.532 grad(E)=0.374 E(BOND)=34.211 E(ANGL)=30.464 | | E(DIHE)=11.173 E(IMPR)=9.630 E(VDW )=56.249 E(ELEC)=133.908 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=3.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12291.930 E(kin)=2567.844 temperature=175.308 | | Etotal =-14859.773 grad(E)=21.282 E(BOND)=1206.644 E(ANGL)=822.220 | | E(DIHE)=2234.943 E(IMPR)=221.562 E(VDW )=1104.106 E(ELEC)=-20499.002 | | E(HARM)=0.000 E(CDIH)=12.930 E(NCS )=0.000 E(NOE )=36.824 | | 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)=-12331.699 E(kin)=2560.659 temperature=174.818 | | Etotal =-14892.357 grad(E)=21.134 E(BOND)=1176.833 E(ANGL)=812.527 | | E(DIHE)=2232.536 E(IMPR)=209.432 E(VDW )=1058.154 E(ELEC)=-20424.430 | | E(HARM)=0.000 E(CDIH)=11.520 E(NCS )=0.000 E(NOE )=31.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.283 E(kin)=20.127 temperature=1.374 | | Etotal =29.395 grad(E)=0.125 E(BOND)=30.897 E(ANGL)=12.238 | | E(DIHE)=6.793 E(IMPR)=10.416 E(VDW )=27.085 E(ELEC)=37.051 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=3.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12215.534 E(kin)=2580.594 temperature=176.179 | | Etotal =-14796.128 grad(E)=21.329 E(BOND)=1189.386 E(ANGL)=817.292 | | E(DIHE)=2240.517 E(IMPR)=213.709 E(VDW )=1049.069 E(ELEC)=-20350.232 | | E(HARM)=0.000 E(CDIH)=11.026 E(NCS )=0.000 E(NOE )=33.104 | | 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 200 steps ----------------------- | E(kin)+E(total)=153.521 E(kin)=32.520 temperature=2.220 | | Etotal =131.467 grad(E)=0.349 E(BOND)=34.190 E(ANGL)=27.222 | | E(DIHE)=11.243 E(IMPR)=10.138 E(VDW )=50.832 E(ELEC)=125.007 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=3.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.01865 0.03116 0.01608 ang. mom. [amu A/ps] : 23488.56158 115540.16794 146374.01894 kin. ener. [Kcal/mol] : 0.46305 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12607.051 E(kin)=2220.956 temperature=151.626 | | Etotal =-14828.007 grad(E)=21.435 E(BOND)=1197.590 E(ANGL)=855.423 | | E(DIHE)=2234.943 E(IMPR)=229.180 E(VDW )=1104.106 E(ELEC)=-20499.002 | | E(HARM)=0.000 E(CDIH)=12.930 E(NCS )=0.000 E(NOE )=36.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 660153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13040.357 E(kin)=2214.481 temperature=151.184 | | Etotal =-15254.838 grad(E)=19.817 E(BOND)=1128.586 E(ANGL)=757.329 | | E(DIHE)=2226.058 E(IMPR)=193.027 E(VDW )=1126.863 E(ELEC)=-20725.977 | | E(HARM)=0.000 E(CDIH)=13.244 E(NCS )=0.000 E(NOE )=26.033 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12874.876 E(kin)=2249.487 temperature=153.574 | | Etotal =-15124.363 grad(E)=20.200 E(BOND)=1119.313 E(ANGL)=762.170 | | E(DIHE)=2230.134 E(IMPR)=199.246 E(VDW )=1119.723 E(ELEC)=-20598.317 | | E(HARM)=0.000 E(CDIH)=12.169 E(NCS )=0.000 E(NOE )=31.200 | | 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)=117.585 E(kin)=32.768 temperature=2.237 | | Etotal =96.522 grad(E)=0.331 E(BOND)=25.728 E(ANGL)=22.819 | | E(DIHE)=2.626 E(IMPR)=10.223 E(VDW )=17.140 E(ELEC)=72.263 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=3.233 | | 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 660511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13129.162 E(kin)=2188.505 temperature=149.411 | | Etotal =-15317.667 grad(E)=19.430 E(BOND)=1133.060 E(ANGL)=719.588 | | E(DIHE)=2234.988 E(IMPR)=195.001 E(VDW )=1246.597 E(ELEC)=-20884.764 | | E(HARM)=0.000 E(CDIH)=8.188 E(NCS )=0.000 E(NOE )=29.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13091.062 E(kin)=2206.691 temperature=150.652 | | Etotal =-15297.753 grad(E)=19.758 E(BOND)=1097.515 E(ANGL)=729.713 | | E(DIHE)=2228.997 E(IMPR)=195.672 E(VDW )=1193.328 E(ELEC)=-20785.339 | | E(HARM)=0.000 E(CDIH)=9.498 E(NCS )=0.000 E(NOE )=32.864 | | 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)=27.425 E(kin)=22.511 temperature=1.537 | | Etotal =32.758 grad(E)=0.292 E(BOND)=32.328 E(ANGL)=18.810 | | E(DIHE)=3.852 E(IMPR)=7.290 E(VDW )=38.526 E(ELEC)=57.112 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=3.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12982.969 E(kin)=2228.089 temperature=152.113 | | Etotal =-15211.058 grad(E)=19.979 E(BOND)=1108.414 E(ANGL)=745.941 | | E(DIHE)=2229.565 E(IMPR)=197.459 E(VDW )=1156.525 E(ELEC)=-20691.828 | | E(HARM)=0.000 E(CDIH)=10.834 E(NCS )=0.000 E(NOE )=32.032 | | 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)=137.744 E(kin)=35.328 temperature=2.412 | | Etotal =112.742 grad(E)=0.383 E(BOND)=31.182 E(ANGL)=26.470 | | E(DIHE)=3.345 E(IMPR)=9.056 E(VDW )=47.365 E(ELEC)=113.957 | | E(HARM)=0.000 E(CDIH)=2.080 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 | ------------------------------------------------------------------------------- NBONDS: found 661509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13095.573 E(kin)=2180.645 temperature=148.874 | | Etotal =-15276.218 grad(E)=19.686 E(BOND)=1131.504 E(ANGL)=719.368 | | E(DIHE)=2251.290 E(IMPR)=206.505 E(VDW )=1206.479 E(ELEC)=-20830.875 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=31.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13108.119 E(kin)=2193.087 temperature=149.723 | | Etotal =-15301.206 grad(E)=19.706 E(BOND)=1099.886 E(ANGL)=722.255 | | E(DIHE)=2244.325 E(IMPR)=193.027 E(VDW )=1202.984 E(ELEC)=-20806.491 | | E(HARM)=0.000 E(CDIH)=10.274 E(NCS )=0.000 E(NOE )=32.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.759 E(kin)=16.968 temperature=1.158 | | Etotal =19.367 grad(E)=0.208 E(BOND)=31.670 E(ANGL)=14.902 | | E(DIHE)=5.182 E(IMPR)=6.544 E(VDW )=26.016 E(ELEC)=33.018 | | E(HARM)=0.000 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=1.536 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13024.686 E(kin)=2216.422 temperature=151.317 | | Etotal =-15241.107 grad(E)=19.888 E(BOND)=1105.571 E(ANGL)=738.046 | | E(DIHE)=2234.485 E(IMPR)=195.981 E(VDW )=1172.011 E(ELEC)=-20730.049 | | E(HARM)=0.000 E(CDIH)=10.647 E(NCS )=0.000 E(NOE )=32.200 | | 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 150 steps ----------------------- | E(kin)+E(total)=127.127 E(kin)=34.645 temperature=2.365 | | Etotal =102.004 grad(E)=0.359 E(BOND)=31.602 E(ANGL)=25.803 | | E(DIHE)=8.051 E(IMPR)=8.563 E(VDW )=46.914 E(ELEC)=109.282 | | E(HARM)=0.000 E(CDIH)=1.937 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 | ------------------------------------------------------------------------------- NBONDS: found 662950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13095.383 E(kin)=2181.326 temperature=148.921 | | Etotal =-15276.710 grad(E)=19.779 E(BOND)=1121.355 E(ANGL)=748.661 | | E(DIHE)=2257.367 E(IMPR)=200.670 E(VDW )=1134.814 E(ELEC)=-20778.157 | | E(HARM)=0.000 E(CDIH)=8.329 E(NCS )=0.000 E(NOE )=30.252 | | 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)=-13088.484 E(kin)=2197.636 temperature=150.034 | | Etotal =-15286.120 grad(E)=19.752 E(BOND)=1106.111 E(ANGL)=718.963 | | E(DIHE)=2258.923 E(IMPR)=198.666 E(VDW )=1151.167 E(ELEC)=-20760.711 | | E(HARM)=0.000 E(CDIH)=10.330 E(NCS )=0.000 E(NOE )=30.431 | | 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)=10.804 E(kin)=15.707 temperature=1.072 | | Etotal =18.466 grad(E)=0.183 E(BOND)=24.493 E(ANGL)=16.518 | | E(DIHE)=3.471 E(IMPR)=7.024 E(VDW )=31.402 E(ELEC)=36.833 | | E(HARM)=0.000 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=2.906 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13040.635 E(kin)=2211.725 temperature=150.996 | | Etotal =-15252.360 grad(E)=19.854 E(BOND)=1105.706 E(ANGL)=733.275 | | E(DIHE)=2240.595 E(IMPR)=196.652 E(VDW )=1166.800 E(ELEC)=-20737.714 | | E(HARM)=0.000 E(CDIH)=10.568 E(NCS )=0.000 E(NOE )=31.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.636 E(kin)=32.063 temperature=2.189 | | Etotal =90.933 grad(E)=0.329 E(BOND)=29.984 E(ANGL)=25.216 | | E(DIHE)=12.791 E(IMPR)=8.287 E(VDW )=44.482 E(ELEC)=97.326 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=3.082 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : -0.02597 0.00584 0.00021 ang. mom. [amu A/ps] :-148966.61601 -13248.32549-136957.35736 kin. ener. [Kcal/mol] : 0.20810 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13405.568 E(kin)=1836.117 temperature=125.353 | | Etotal =-15241.685 grad(E)=19.975 E(BOND)=1121.355 E(ANGL)=779.449 | | E(DIHE)=2257.367 E(IMPR)=204.906 E(VDW )=1134.814 E(ELEC)=-20778.157 | | E(HARM)=0.000 E(CDIH)=8.329 E(NCS )=0.000 E(NOE )=30.252 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13843.346 E(kin)=1839.199 temperature=125.563 | | Etotal =-15682.545 grad(E)=18.392 E(BOND)=1058.814 E(ANGL)=648.178 | | E(DIHE)=2238.369 E(IMPR)=181.743 E(VDW )=1218.054 E(ELEC)=-21065.453 | | E(HARM)=0.000 E(CDIH)=7.754 E(NCS )=0.000 E(NOE )=29.996 | | 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)=-13682.258 E(kin)=1884.294 temperature=128.642 | | Etotal =-15566.552 grad(E)=18.568 E(BOND)=1032.264 E(ANGL)=670.498 | | E(DIHE)=2248.322 E(IMPR)=189.577 E(VDW )=1148.858 E(ELEC)=-20894.152 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=28.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.945 E(kin)=31.651 temperature=2.161 | | Etotal =117.509 grad(E)=0.445 E(BOND)=29.240 E(ANGL)=28.417 | | E(DIHE)=7.613 E(IMPR)=6.612 E(VDW )=31.926 E(ELEC)=93.993 | | E(HARM)=0.000 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=1.779 | | 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 664290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13924.632 E(kin)=1827.291 temperature=124.750 | | Etotal =-15751.923 grad(E)=17.781 E(BOND)=1029.886 E(ANGL)=636.916 | | E(DIHE)=2231.839 E(IMPR)=172.068 E(VDW )=1247.327 E(ELEC)=-21109.226 | | E(HARM)=0.000 E(CDIH)=9.289 E(NCS )=0.000 E(NOE )=29.978 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13891.087 E(kin)=1840.116 temperature=125.626 | | Etotal =-15731.203 grad(E)=18.045 E(BOND)=1011.761 E(ANGL)=642.613 | | E(DIHE)=2236.396 E(IMPR)=170.677 E(VDW )=1227.762 E(ELEC)=-21061.958 | | E(HARM)=0.000 E(CDIH)=9.791 E(NCS )=0.000 E(NOE )=31.755 | | 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)=20.252 E(kin)=15.874 temperature=1.084 | | Etotal =23.588 grad(E)=0.284 E(BOND)=24.444 E(ANGL)=15.232 | | E(DIHE)=2.986 E(IMPR)=5.118 E(VDW )=18.619 E(ELEC)=35.364 | | E(HARM)=0.000 E(CDIH)=1.135 E(NCS )=0.000 E(NOE )=2.636 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13786.672 E(kin)=1862.205 temperature=127.134 | | Etotal =-15648.878 grad(E)=18.306 E(BOND)=1022.013 E(ANGL)=656.555 | | E(DIHE)=2242.359 E(IMPR)=180.127 E(VDW )=1188.310 E(ELEC)=-20978.055 | | E(HARM)=0.000 E(CDIH)=9.561 E(NCS )=0.000 E(NOE )=30.252 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.084 E(kin)=33.389 temperature=2.279 | | Etotal =118.152 grad(E)=0.456 E(BOND)=28.833 E(ANGL)=26.724 | | E(DIHE)=8.306 E(IMPR)=11.147 E(VDW )=47.323 E(ELEC)=109.920 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=2.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13929.193 E(kin)=1845.148 temperature=125.969 | | Etotal =-15774.341 grad(E)=17.547 E(BOND)=1011.018 E(ANGL)=619.494 | | E(DIHE)=2234.101 E(IMPR)=168.973 E(VDW )=1160.157 E(ELEC)=-21010.592 | | E(HARM)=0.000 E(CDIH)=11.358 E(NCS )=0.000 E(NOE )=31.150 | | 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)=-13930.466 E(kin)=1831.526 temperature=125.039 | | Etotal =-15761.992 grad(E)=17.915 E(BOND)=1006.795 E(ANGL)=640.513 | | E(DIHE)=2232.944 E(IMPR)=172.545 E(VDW )=1201.249 E(ELEC)=-21058.781 | | E(HARM)=0.000 E(CDIH)=10.599 E(NCS )=0.000 E(NOE )=32.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.685 E(kin)=16.995 temperature=1.160 | | Etotal =17.895 grad(E)=0.288 E(BOND)=28.057 E(ANGL)=14.010 | | E(DIHE)=2.527 E(IMPR)=3.802 E(VDW )=31.446 E(ELEC)=32.107 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=2.381 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13834.604 E(kin)=1851.979 temperature=126.436 | | Etotal =-15686.583 grad(E)=18.176 E(BOND)=1016.940 E(ANGL)=651.208 | | E(DIHE)=2239.221 E(IMPR)=177.600 E(VDW )=1192.623 E(ELEC)=-21004.964 | | E(HARM)=0.000 E(CDIH)=9.907 E(NCS )=0.000 E(NOE )=30.883 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.802 E(kin)=32.383 temperature=2.211 | | Etotal =110.709 grad(E)=0.448 E(BOND)=29.463 E(ANGL)=24.469 | | E(DIHE)=8.236 E(IMPR)=10.021 E(VDW )=43.125 E(ELEC)=99.230 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=2.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13886.658 E(kin)=1824.890 temperature=124.586 | | Etotal =-15711.548 grad(E)=18.151 E(BOND)=1025.813 E(ANGL)=663.205 | | E(DIHE)=2228.529 E(IMPR)=168.212 E(VDW )=1264.291 E(ELEC)=-21109.674 | | E(HARM)=0.000 E(CDIH)=8.929 E(NCS )=0.000 E(NOE )=39.148 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13912.902 E(kin)=1826.017 temperature=124.663 | | Etotal =-15738.918 grad(E)=17.994 E(BOND)=1011.094 E(ANGL)=648.671 | | E(DIHE)=2230.779 E(IMPR)=178.386 E(VDW )=1228.188 E(ELEC)=-21076.357 | | E(HARM)=0.000 E(CDIH)=9.800 E(NCS )=0.000 E(NOE )=30.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.292 E(kin)=13.079 temperature=0.893 | | Etotal =20.844 grad(E)=0.141 E(BOND)=23.829 E(ANGL)=9.703 | | E(DIHE)=2.313 E(IMPR)=7.066 E(VDW )=35.928 E(ELEC)=40.077 | | E(HARM)=0.000 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=3.674 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13854.178 E(kin)=1845.488 temperature=125.993 | | Etotal =-15699.666 grad(E)=18.130 E(BOND)=1015.479 E(ANGL)=650.574 | | E(DIHE)=2237.110 E(IMPR)=177.796 E(VDW )=1201.514 E(ELEC)=-21022.812 | | E(HARM)=0.000 E(CDIH)=9.880 E(NCS )=0.000 E(NOE )=30.792 | | 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)=122.636 E(kin)=30.913 temperature=2.110 | | Etotal =99.069 grad(E)=0.402 E(BOND)=28.274 E(ANGL)=21.767 | | E(DIHE)=8.097 E(IMPR)=9.377 E(VDW )=44.212 E(ELEC)=93.500 | | E(HARM)=0.000 E(CDIH)=1.479 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] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : -0.00885 -0.00704 0.01457 ang. mom. [amu A/ps] : -69512.73104 -15412.45622 -764.41556 kin. ener. [Kcal/mol] : 0.09988 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14206.011 E(kin)=1480.273 temperature=101.059 | | Etotal =-15686.284 grad(E)=18.284 E(BOND)=1025.813 E(ANGL)=688.468 | | E(DIHE)=2228.529 E(IMPR)=168.212 E(VDW )=1264.291 E(ELEC)=-21109.674 | | E(HARM)=0.000 E(CDIH)=8.929 E(NCS )=0.000 E(NOE )=39.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14681.227 E(kin)=1479.266 temperature=100.990 | | Etotal =-16160.494 grad(E)=16.245 E(BOND)=942.368 E(ANGL)=567.394 | | E(DIHE)=2238.062 E(IMPR)=159.388 E(VDW )=1255.335 E(ELEC)=-21368.631 | | E(HARM)=0.000 E(CDIH)=10.695 E(NCS )=0.000 E(NOE )=34.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14503.442 E(kin)=1522.361 temperature=103.933 | | Etotal =-16025.803 grad(E)=16.697 E(BOND)=945.015 E(ANGL)=590.396 | | E(DIHE)=2232.731 E(IMPR)=164.751 E(VDW )=1244.135 E(ELEC)=-21245.363 | | E(HARM)=0.000 E(CDIH)=10.366 E(NCS )=0.000 E(NOE )=32.164 | | 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)=147.235 E(kin)=31.839 temperature=2.174 | | Etotal =123.834 grad(E)=0.463 E(BOND)=22.111 E(ANGL)=25.634 | | E(DIHE)=2.519 E(IMPR)=5.896 E(VDW )=11.086 E(ELEC)=91.570 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=2.872 | | 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 667824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14734.008 E(kin)=1495.191 temperature=102.078 | | Etotal =-16229.199 grad(E)=15.739 E(BOND)=938.407 E(ANGL)=533.916 | | E(DIHE)=2236.637 E(IMPR)=155.399 E(VDW )=1318.597 E(ELEC)=-21448.700 | | E(HARM)=0.000 E(CDIH)=8.304 E(NCS )=0.000 E(NOE )=28.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14708.947 E(kin)=1471.158 temperature=100.437 | | Etotal =-16180.105 grad(E)=16.152 E(BOND)=920.218 E(ANGL)=552.957 | | E(DIHE)=2239.310 E(IMPR)=159.942 E(VDW )=1300.881 E(ELEC)=-21395.262 | | E(HARM)=0.000 E(CDIH)=9.831 E(NCS )=0.000 E(NOE )=32.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.490 E(kin)=14.465 temperature=0.988 | | Etotal =19.138 grad(E)=0.202 E(BOND)=19.387 E(ANGL)=12.942 | | E(DIHE)=3.248 E(IMPR)=3.813 E(VDW )=24.768 E(ELEC)=30.276 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=3.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14606.195 E(kin)=1496.760 temperature=102.185 | | Etotal =-16102.954 grad(E)=16.424 E(BOND)=932.617 E(ANGL)=571.677 | | E(DIHE)=2236.021 E(IMPR)=162.347 E(VDW )=1272.508 E(ELEC)=-21320.312 | | E(HARM)=0.000 E(CDIH)=10.099 E(NCS )=0.000 E(NOE )=32.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.544 E(kin)=35.594 temperature=2.430 | | Etotal =117.485 grad(E)=0.449 E(BOND)=24.210 E(ANGL)=27.617 | | E(DIHE)=4.389 E(IMPR)=5.517 E(VDW )=34.252 E(ELEC)=101.333 | | E(HARM)=0.000 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=3.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 668613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14721.125 E(kin)=1455.768 temperature=99.386 | | Etotal =-16176.893 grad(E)=16.257 E(BOND)=955.741 E(ANGL)=539.939 | | E(DIHE)=2240.893 E(IMPR)=153.133 E(VDW )=1273.455 E(ELEC)=-21381.032 | | E(HARM)=0.000 E(CDIH)=10.745 E(NCS )=0.000 E(NOE )=30.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14738.017 E(kin)=1462.656 temperature=99.856 | | Etotal =-16200.673 grad(E)=16.078 E(BOND)=920.760 E(ANGL)=550.998 | | E(DIHE)=2241.062 E(IMPR)=147.867 E(VDW )=1269.714 E(ELEC)=-21370.398 | | E(HARM)=0.000 E(CDIH)=9.175 E(NCS )=0.000 E(NOE )=30.148 | | 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)=10.299 E(kin)=10.468 temperature=0.715 | | Etotal =15.684 grad(E)=0.178 E(BOND)=18.798 E(ANGL)=10.027 | | E(DIHE)=3.458 E(IMPR)=5.657 E(VDW )=32.568 E(ELEC)=40.398 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=1.423 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14650.135 E(kin)=1485.392 temperature=101.409 | | Etotal =-16135.527 grad(E)=16.309 E(BOND)=928.665 E(ANGL)=564.784 | | E(DIHE)=2237.701 E(IMPR)=157.520 E(VDW )=1271.577 E(ELEC)=-21337.008 | | E(HARM)=0.000 E(CDIH)=9.791 E(NCS )=0.000 E(NOE )=31.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.958 E(kin)=33.758 temperature=2.305 | | Etotal =106.798 grad(E)=0.415 E(BOND)=23.233 E(ANGL)=25.239 | | E(DIHE)=4.741 E(IMPR)=8.806 E(VDW )=33.726 E(ELEC)=89.146 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=2.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14710.044 E(kin)=1449.637 temperature=98.968 | | Etotal =-16159.681 grad(E)=16.273 E(BOND)=938.760 E(ANGL)=562.433 | | E(DIHE)=2242.251 E(IMPR)=161.860 E(VDW )=1278.120 E(ELEC)=-21377.480 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=29.285 | | 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)=-14734.554 E(kin)=1463.411 temperature=99.908 | | Etotal =-16197.966 grad(E)=16.069 E(BOND)=921.097 E(ANGL)=550.249 | | E(DIHE)=2239.685 E(IMPR)=154.326 E(VDW )=1276.207 E(ELEC)=-21379.866 | | E(HARM)=0.000 E(CDIH)=9.455 E(NCS )=0.000 E(NOE )=30.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.616 E(kin)=13.527 temperature=0.923 | | Etotal =19.302 grad(E)=0.180 E(BOND)=18.063 E(ANGL)=10.532 | | E(DIHE)=2.598 E(IMPR)=3.227 E(VDW )=15.901 E(ELEC)=17.722 | | E(HARM)=0.000 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=2.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14671.240 E(kin)=1479.897 temperature=101.033 | | Etotal =-16151.137 grad(E)=16.249 E(BOND)=926.773 E(ANGL)=561.150 | | E(DIHE)=2238.197 E(IMPR)=156.722 E(VDW )=1272.734 E(ELEC)=-21347.722 | | E(HARM)=0.000 E(CDIH)=9.707 E(NCS )=0.000 E(NOE )=31.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.623 E(kin)=31.481 temperature=2.149 | | Etotal =96.843 grad(E)=0.384 E(BOND)=22.296 E(ANGL)=23.347 | | E(DIHE)=4.391 E(IMPR)=7.917 E(VDW )=30.337 E(ELEC)=79.895 | | E(HARM)=0.000 E(CDIH)=1.469 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00751 -0.02416 0.00942 ang. mom. [amu A/ps] : -53363.71650 97818.31264 35274.67893 kin. ener. [Kcal/mol] : 0.21405 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15068.235 E(kin)=1091.447 temperature=74.514 | | Etotal =-16159.681 grad(E)=16.273 E(BOND)=938.760 E(ANGL)=562.433 | | E(DIHE)=2242.251 E(IMPR)=161.860 E(VDW )=1278.120 E(ELEC)=-21377.480 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=29.285 | | 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 670001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15473.059 E(kin)=1112.507 temperature=75.952 | | Etotal =-16585.566 grad(E)=14.236 E(BOND)=861.721 E(ANGL)=473.712 | | E(DIHE)=2226.576 E(IMPR)=137.142 E(VDW )=1316.024 E(ELEC)=-21638.242 | | E(HARM)=0.000 E(CDIH)=8.180 E(NCS )=0.000 E(NOE )=29.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15326.592 E(kin)=1148.155 temperature=78.385 | | Etotal =-16474.747 grad(E)=14.551 E(BOND)=854.610 E(ANGL)=497.510 | | E(DIHE)=2232.977 E(IMPR)=139.788 E(VDW )=1279.465 E(ELEC)=-21519.012 | | E(HARM)=0.000 E(CDIH)=9.031 E(NCS )=0.000 E(NOE )=30.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.239 E(kin)=31.023 temperature=2.118 | | Etotal =107.102 grad(E)=0.517 E(BOND)=22.428 E(ANGL)=24.068 | | E(DIHE)=4.372 E(IMPR)=4.406 E(VDW )=12.628 E(ELEC)=79.058 | | E(HARM)=0.000 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=2.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15543.626 E(kin)=1099.587 temperature=75.070 | | Etotal =-16643.213 grad(E)=13.541 E(BOND)=856.098 E(ANGL)=459.256 | | E(DIHE)=2232.070 E(IMPR)=134.725 E(VDW )=1397.198 E(ELEC)=-21758.773 | | E(HARM)=0.000 E(CDIH)=8.366 E(NCS )=0.000 E(NOE )=27.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15513.395 E(kin)=1106.249 temperature=75.524 | | Etotal =-16619.644 grad(E)=13.989 E(BOND)=837.630 E(ANGL)=473.591 | | E(DIHE)=2231.532 E(IMPR)=131.869 E(VDW )=1349.300 E(ELEC)=-21682.441 | | E(HARM)=0.000 E(CDIH)=9.275 E(NCS )=0.000 E(NOE )=29.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.082 E(kin)=11.820 temperature=0.807 | | Etotal =22.412 grad(E)=0.244 E(BOND)=16.481 E(ANGL)=9.835 | | E(DIHE)=2.142 E(IMPR)=3.080 E(VDW )=22.904 E(ELEC)=41.659 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=1.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15419.994 E(kin)=1127.202 temperature=76.955 | | Etotal =-16547.196 grad(E)=14.270 E(BOND)=846.120 E(ANGL)=485.550 | | E(DIHE)=2232.255 E(IMPR)=135.829 E(VDW )=1314.382 E(ELEC)=-21600.727 | | E(HARM)=0.000 E(CDIH)=9.153 E(NCS )=0.000 E(NOE )=30.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.029 E(kin)=31.466 temperature=2.148 | | Etotal =105.997 grad(E)=0.492 E(BOND)=21.433 E(ANGL)=21.932 | | E(DIHE)=3.517 E(IMPR)=5.489 E(VDW )=39.512 E(ELEC)=103.296 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=2.236 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 671062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15541.593 E(kin)=1104.099 temperature=75.378 | | Etotal =-16645.692 grad(E)=13.789 E(BOND)=854.613 E(ANGL)=461.001 | | E(DIHE)=2238.881 E(IMPR)=136.306 E(VDW )=1363.864 E(ELEC)=-21745.421 | | E(HARM)=0.000 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=34.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15541.223 E(kin)=1098.705 temperature=75.009 | | Etotal =-16639.928 grad(E)=13.907 E(BOND)=838.345 E(ANGL)=472.258 | | E(DIHE)=2236.440 E(IMPR)=138.089 E(VDW )=1377.072 E(ELEC)=-21742.638 | | E(HARM)=0.000 E(CDIH)=9.041 E(NCS )=0.000 E(NOE )=31.464 | | 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)=4.774 E(kin)=11.085 temperature=0.757 | | Etotal =11.641 grad(E)=0.186 E(BOND)=15.252 E(ANGL)=9.566 | | E(DIHE)=2.230 E(IMPR)=3.820 E(VDW )=14.989 E(ELEC)=14.766 | | E(HARM)=0.000 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=2.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15460.403 E(kin)=1117.703 temperature=76.306 | | Etotal =-16578.106 grad(E)=14.149 E(BOND)=843.528 E(ANGL)=481.120 | | E(DIHE)=2233.650 E(IMPR)=136.582 E(VDW )=1335.279 E(ELEC)=-21648.030 | | E(HARM)=0.000 E(CDIH)=9.116 E(NCS )=0.000 E(NOE )=30.649 | | 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 150 steps ----------------------- | E(kin)+E(total)=121.323 E(kin)=29.690 temperature=2.027 | | Etotal =97.192 grad(E)=0.450 E(BOND)=19.930 E(ANGL)=19.760 | | E(DIHE)=3.714 E(IMPR)=5.107 E(VDW )=44.599 E(ELEC)=107.988 | | E(HARM)=0.000 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=2.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15506.086 E(kin)=1088.146 temperature=74.288 | | Etotal =-16594.232 grad(E)=14.190 E(BOND)=856.092 E(ANGL)=496.831 | | E(DIHE)=2223.573 E(IMPR)=132.008 E(VDW )=1346.202 E(ELEC)=-21693.401 | | E(HARM)=0.000 E(CDIH)=10.754 E(NCS )=0.000 E(NOE )=33.710 | | 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)=-15527.531 E(kin)=1094.245 temperature=74.705 | | Etotal =-16621.776 grad(E)=13.943 E(BOND)=838.058 E(ANGL)=482.662 | | E(DIHE)=2230.456 E(IMPR)=136.440 E(VDW )=1359.109 E(ELEC)=-21708.949 | | E(HARM)=0.000 E(CDIH)=9.119 E(NCS )=0.000 E(NOE )=31.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.019 E(kin)=7.710 temperature=0.526 | | Etotal =15.171 grad(E)=0.133 E(BOND)=15.571 E(ANGL)=8.070 | | E(DIHE)=3.864 E(IMPR)=4.411 E(VDW )=14.159 E(ELEC)=25.008 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=2.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15477.185 E(kin)=1111.839 temperature=75.906 | | Etotal =-16589.024 grad(E)=14.097 E(BOND)=842.161 E(ANGL)=481.505 | | E(DIHE)=2232.851 E(IMPR)=136.547 E(VDW )=1341.236 E(ELEC)=-21663.260 | | E(HARM)=0.000 E(CDIH)=9.117 E(NCS )=0.000 E(NOE )=30.819 | | 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 200 steps ----------------------- | E(kin)+E(total)=109.181 E(kin)=27.913 temperature=1.906 | | Etotal =86.602 grad(E)=0.405 E(BOND)=19.083 E(ANGL)=17.594 | | E(DIHE)=3.999 E(IMPR)=4.943 E(VDW )=40.600 E(ELEC)=97.970 | | E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=2.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.01867 0.01172 0.00932 ang. mom. [amu A/ps] : 5390.76629 -42592.34688 18063.11944 kin. ener. [Kcal/mol] : 0.16819 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15846.597 E(kin)=747.635 temperature=51.042 | | Etotal =-16594.232 grad(E)=14.190 E(BOND)=856.092 E(ANGL)=496.831 | | E(DIHE)=2223.573 E(IMPR)=132.008 E(VDW )=1346.202 E(ELEC)=-21693.401 | | E(HARM)=0.000 E(CDIH)=10.754 E(NCS )=0.000 E(NOE )=33.710 | | 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 672898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16260.958 E(kin)=743.941 temperature=50.789 | | Etotal =-17004.899 grad(E)=11.618 E(BOND)=775.175 E(ANGL)=392.691 | | E(DIHE)=2225.421 E(IMPR)=118.057 E(VDW )=1384.622 E(ELEC)=-21941.756 | | E(HARM)=0.000 E(CDIH)=9.991 E(NCS )=0.000 E(NOE )=30.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16111.791 E(kin)=782.481 temperature=53.421 | | Etotal =-16894.273 grad(E)=12.052 E(BOND)=767.960 E(ANGL)=423.561 | | E(DIHE)=2224.179 E(IMPR)=122.157 E(VDW )=1347.776 E(ELEC)=-21818.092 | | E(HARM)=0.000 E(CDIH)=8.621 E(NCS )=0.000 E(NOE )=29.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.024 E(kin)=28.869 temperature=1.971 | | Etotal =100.920 grad(E)=0.553 E(BOND)=23.291 E(ANGL)=22.777 | | E(DIHE)=1.652 E(IMPR)=4.052 E(VDW )=17.656 E(ELEC)=78.124 | | E(HARM)=0.000 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=2.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16328.945 E(kin)=735.658 temperature=50.224 | | Etotal =-17064.603 grad(E)=11.199 E(BOND)=764.993 E(ANGL)=376.063 | | E(DIHE)=2219.386 E(IMPR)=119.155 E(VDW )=1436.163 E(ELEC)=-22014.187 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=26.424 | | 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)=-16302.832 E(kin)=740.234 temperature=50.536 | | Etotal =-17043.067 grad(E)=11.345 E(BOND)=749.384 E(ANGL)=392.714 | | E(DIHE)=2221.698 E(IMPR)=119.736 E(VDW )=1426.374 E(ELEC)=-21991.156 | | E(HARM)=0.000 E(CDIH)=8.102 E(NCS )=0.000 E(NOE )=30.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.342 E(kin)=9.912 temperature=0.677 | | Etotal =20.908 grad(E)=0.227 E(BOND)=18.561 E(ANGL)=8.183 | | E(DIHE)=2.392 E(IMPR)=3.600 E(VDW )=12.441 E(ELEC)=26.266 | | E(HARM)=0.000 E(CDIH)=0.835 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 100 steps ----------------------------- | E(kin)+E(total)=-16207.312 E(kin)=761.358 temperature=51.978 | | Etotal =-16968.670 grad(E)=11.699 E(BOND)=758.672 E(ANGL)=408.138 | | E(DIHE)=2222.938 E(IMPR)=120.947 E(VDW )=1387.075 E(ELEC)=-21904.624 | | E(HARM)=0.000 E(CDIH)=8.362 E(NCS )=0.000 E(NOE )=29.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.548 E(kin)=30.200 temperature=2.062 | | Etotal =104.143 grad(E)=0.551 E(BOND)=23.017 E(ANGL)=23.038 | | E(DIHE)=2.401 E(IMPR)=4.019 E(VDW )=42.162 E(ELEC)=104.328 | | E(HARM)=0.000 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=2.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16313.395 E(kin)=740.118 temperature=50.528 | | Etotal =-17053.513 grad(E)=11.192 E(BOND)=759.897 E(ANGL)=394.542 | | E(DIHE)=2223.757 E(IMPR)=114.171 E(VDW )=1420.871 E(ELEC)=-22000.073 | | E(HARM)=0.000 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=26.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16321.382 E(kin)=730.620 temperature=49.880 | | Etotal =-17052.002 grad(E)=11.276 E(BOND)=745.522 E(ANGL)=392.268 | | E(DIHE)=2223.345 E(IMPR)=114.845 E(VDW )=1427.852 E(ELEC)=-21991.973 | | E(HARM)=0.000 E(CDIH)=8.605 E(NCS )=0.000 E(NOE )=27.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.919 E(kin)=8.447 temperature=0.577 | | Etotal =9.806 grad(E)=0.141 E(BOND)=16.098 E(ANGL)=8.038 | | E(DIHE)=2.008 E(IMPR)=3.118 E(VDW )=4.327 E(ELEC)=16.912 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=2.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16245.335 E(kin)=751.112 temperature=51.279 | | Etotal =-16996.447 grad(E)=11.558 E(BOND)=754.288 E(ANGL)=402.848 | | E(DIHE)=2223.074 E(IMPR)=118.913 E(VDW )=1400.668 E(ELEC)=-21933.741 | | E(HARM)=0.000 E(CDIH)=8.443 E(NCS )=0.000 E(NOE )=29.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.437 E(kin)=29.013 temperature=1.981 | | Etotal =93.839 grad(E)=0.499 E(BOND)=21.863 E(ANGL)=20.769 | | E(DIHE)=2.285 E(IMPR)=4.721 E(VDW )=39.508 E(ELEC)=95.116 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=2.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16284.876 E(kin)=727.543 temperature=49.670 | | Etotal =-17012.419 grad(E)=11.468 E(BOND)=769.432 E(ANGL)=404.788 | | E(DIHE)=2225.739 E(IMPR)=124.259 E(VDW )=1381.275 E(ELEC)=-21952.604 | | E(HARM)=0.000 E(CDIH)=7.488 E(NCS )=0.000 E(NOE )=27.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16299.755 E(kin)=728.735 temperature=49.751 | | Etotal =-17028.489 grad(E)=11.361 E(BOND)=743.949 E(ANGL)=400.028 | | E(DIHE)=2223.847 E(IMPR)=116.504 E(VDW )=1388.512 E(ELEC)=-21937.894 | | E(HARM)=0.000 E(CDIH)=7.692 E(NCS )=0.000 E(NOE )=28.873 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.666 E(kin)=5.345 temperature=0.365 | | Etotal =10.000 grad(E)=0.098 E(BOND)=15.571 E(ANGL)=7.154 | | E(DIHE)=1.267 E(IMPR)=3.539 E(VDW )=16.610 E(ELEC)=26.109 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=1.178 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16258.940 E(kin)=745.518 temperature=50.897 | | Etotal =-17004.458 grad(E)=11.509 E(BOND)=751.704 E(ANGL)=402.143 | | E(DIHE)=2223.267 E(IMPR)=118.311 E(VDW )=1397.629 E(ELEC)=-21934.779 | | E(HARM)=0.000 E(CDIH)=8.255 E(NCS )=0.000 E(NOE )=29.014 | | 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 200 steps ----------------------- | E(kin)+E(total)=106.174 E(kin)=27.062 temperature=1.848 | | Etotal =82.595 grad(E)=0.443 E(BOND)=20.956 E(ANGL)=18.379 | | E(DIHE)=2.105 E(IMPR)=4.575 E(VDW )=35.599 E(ELEC)=83.421 | | E(HARM)=0.000 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=2.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : -0.00350 -0.00646 -0.00524 ang. mom. [amu A/ps] : -41284.08042 21406.78808 -4330.73236 kin. ener. [Kcal/mol] : 0.02389 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16650.017 E(kin)=362.402 temperature=24.741 | | Etotal =-17012.419 grad(E)=11.468 E(BOND)=769.432 E(ANGL)=404.788 | | E(DIHE)=2225.739 E(IMPR)=124.259 E(VDW )=1381.275 E(ELEC)=-21952.604 | | E(HARM)=0.000 E(CDIH)=7.488 E(NCS )=0.000 E(NOE )=27.206 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17046.450 E(kin)=381.767 temperature=26.063 | | Etotal =-17428.217 grad(E)=8.046 E(BOND)=675.638 E(ANGL)=310.992 | | E(DIHE)=2222.772 E(IMPR)=97.681 E(VDW )=1435.307 E(ELEC)=-22204.525 | | E(HARM)=0.000 E(CDIH)=7.483 E(NCS )=0.000 E(NOE )=26.436 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16902.548 E(kin)=414.646 temperature=28.308 | | Etotal =-17317.194 grad(E)=8.744 E(BOND)=670.403 E(ANGL)=332.445 | | E(DIHE)=2223.201 E(IMPR)=103.007 E(VDW )=1378.539 E(ELEC)=-22059.208 | | E(HARM)=0.000 E(CDIH)=7.178 E(NCS )=0.000 E(NOE )=27.240 | | 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)=121.516 E(kin)=27.644 temperature=1.887 | | Etotal =99.826 grad(E)=0.744 E(BOND)=21.353 E(ANGL)=19.673 | | E(DIHE)=0.952 E(IMPR)=5.736 E(VDW )=28.510 E(ELEC)=87.392 | | E(HARM)=0.000 E(CDIH)=0.724 E(NCS )=0.000 E(NOE )=0.505 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 676055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17094.041 E(kin)=367.410 temperature=25.083 | | Etotal =-17461.452 grad(E)=7.599 E(BOND)=672.399 E(ANGL)=293.917 | | E(DIHE)=2223.472 E(IMPR)=97.217 E(VDW )=1478.542 E(ELEC)=-22259.903 | | E(HARM)=0.000 E(CDIH)=6.603 E(NCS )=0.000 E(NOE )=26.302 | | 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)=-17074.415 E(kin)=371.507 temperature=25.363 | | Etotal =-17445.922 grad(E)=7.882 E(BOND)=657.896 E(ANGL)=309.553 | | E(DIHE)=2223.514 E(IMPR)=95.651 E(VDW )=1465.665 E(ELEC)=-22233.531 | | E(HARM)=0.000 E(CDIH)=7.909 E(NCS )=0.000 E(NOE )=27.422 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.416 E(kin)=7.421 temperature=0.507 | | Etotal =13.306 grad(E)=0.280 E(BOND)=15.510 E(ANGL)=7.615 | | E(DIHE)=0.963 E(IMPR)=1.708 E(VDW )=11.773 E(ELEC)=22.534 | | E(HARM)=0.000 E(CDIH)=0.708 E(NCS )=0.000 E(NOE )=1.629 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16988.481 E(kin)=393.077 temperature=26.836 | | Etotal =-17381.558 grad(E)=8.313 E(BOND)=664.150 E(ANGL)=320.999 | | E(DIHE)=2223.358 E(IMPR)=99.329 E(VDW )=1422.102 E(ELEC)=-22146.370 | | E(HARM)=0.000 E(CDIH)=7.543 E(NCS )=0.000 E(NOE )=27.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.839 E(kin)=29.578 temperature=2.019 | | Etotal =95.989 grad(E)=0.708 E(BOND)=19.681 E(ANGL)=18.802 | | E(DIHE)=0.970 E(IMPR)=5.607 E(VDW )=48.718 E(ELEC)=108.026 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=1.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17088.726 E(kin)=369.694 temperature=25.239 | | Etotal =-17458.420 grad(E)=7.832 E(BOND)=671.554 E(ANGL)=303.112 | | E(DIHE)=2220.567 E(IMPR)=98.616 E(VDW )=1464.843 E(ELEC)=-22251.856 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=26.553 | | 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)=-17093.879 E(kin)=365.723 temperature=24.968 | | Etotal =-17459.602 grad(E)=7.786 E(BOND)=657.869 E(ANGL)=306.307 | | E(DIHE)=2220.708 E(IMPR)=96.281 E(VDW )=1473.242 E(ELEC)=-22247.193 | | E(HARM)=0.000 E(CDIH)=7.462 E(NCS )=0.000 E(NOE )=25.723 | | 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)=1.583 E(kin)=5.271 temperature=0.360 | | Etotal =5.580 grad(E)=0.150 E(BOND)=15.522 E(ANGL)=4.936 | | E(DIHE)=1.681 E(IMPR)=1.588 E(VDW )=7.368 E(ELEC)=17.474 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=1.100 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17023.614 E(kin)=383.959 temperature=26.213 | | Etotal =-17407.573 grad(E)=8.137 E(BOND)=662.056 E(ANGL)=316.102 | | E(DIHE)=2222.474 E(IMPR)=98.313 E(VDW )=1439.148 E(ELEC)=-22179.977 | | E(HARM)=0.000 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=26.795 | | 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 150 steps ----------------------- | E(kin)+E(total)=111.202 E(kin)=27.546 temperature=1.881 | | Etotal =86.640 grad(E)=0.635 E(BOND)=18.636 E(ANGL)=17.081 | | E(DIHE)=1.769 E(IMPR)=4.885 E(VDW )=46.707 E(ELEC)=100.700 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=1.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17066.885 E(kin)=351.354 temperature=23.987 | | Etotal =-17418.239 grad(E)=8.133 E(BOND)=681.036 E(ANGL)=329.354 | | E(DIHE)=2217.761 E(IMPR)=96.596 E(VDW )=1446.345 E(ELEC)=-22225.503 | | E(HARM)=0.000 E(CDIH)=7.691 E(NCS )=0.000 E(NOE )=28.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17082.498 E(kin)=363.189 temperature=24.795 | | Etotal =-17445.687 grad(E)=7.835 E(BOND)=656.887 E(ANGL)=312.904 | | E(DIHE)=2219.646 E(IMPR)=95.993 E(VDW )=1444.193 E(ELEC)=-22210.341 | | E(HARM)=0.000 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=27.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.656 E(kin)=4.935 temperature=0.337 | | Etotal =9.292 grad(E)=0.148 E(BOND)=14.572 E(ANGL)=6.783 | | E(DIHE)=1.438 E(IMPR)=1.673 E(VDW )=9.876 E(ELEC)=18.378 | | E(HARM)=0.000 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=1.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17038.335 E(kin)=378.767 temperature=25.859 | | Etotal =-17417.101 grad(E)=8.062 E(BOND)=660.764 E(ANGL)=315.302 | | E(DIHE)=2221.767 E(IMPR)=97.733 E(VDW )=1440.409 E(ELEC)=-22187.568 | | E(HARM)=0.000 E(CDIH)=7.550 E(NCS )=0.000 E(NOE )=26.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.662 E(kin)=25.614 temperature=1.749 | | Etotal =76.966 grad(E)=0.570 E(BOND)=17.849 E(ANGL)=15.240 | | E(DIHE)=2.089 E(IMPR)=4.428 E(VDW )=40.808 E(ELEC)=88.672 | | E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=1.458 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15626 -11.18701 18.68442 velocity [A/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= 14742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17418.239 grad(E)=8.133 E(BOND)=681.036 E(ANGL)=329.354 | | E(DIHE)=2217.761 E(IMPR)=96.596 E(VDW )=1446.345 E(ELEC)=-22225.503 | | E(HARM)=0.000 E(CDIH)=7.691 E(NCS )=0.000 E(NOE )=28.482 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17426.225 grad(E)=7.842 E(BOND)=677.143 E(ANGL)=325.715 | | E(DIHE)=2217.764 E(IMPR)=95.825 E(VDW )=1446.249 E(ELEC)=-22225.074 | | E(HARM)=0.000 E(CDIH)=7.687 E(NCS )=0.000 E(NOE )=28.467 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17484.924 grad(E)=5.461 E(BOND)=646.905 E(ANGL)=299.189 | | E(DIHE)=2217.830 E(IMPR)=90.828 E(VDW )=1445.481 E(ELEC)=-22221.225 | | E(HARM)=0.000 E(CDIH)=7.727 E(NCS )=0.000 E(NOE )=28.340 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17531.169 grad(E)=4.591 E(BOND)=612.550 E(ANGL)=279.734 | | E(DIHE)=2218.208 E(IMPR)=91.220 E(VDW )=1444.476 E(ELEC)=-22213.650 | | E(HARM)=0.000 E(CDIH)=8.187 E(NCS )=0.000 E(NOE )=28.105 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17548.556 grad(E)=6.793 E(BOND)=589.342 E(ANGL)=274.355 | | E(DIHE)=2217.006 E(IMPR)=101.859 E(VDW )=1442.297 E(ELEC)=-22209.643 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=27.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17554.894 grad(E)=4.198 E(BOND)=595.242 E(ANGL)=275.583 | | E(DIHE)=2217.380 E(IMPR)=88.675 E(VDW )=1442.998 E(ELEC)=-22211.008 | | E(HARM)=0.000 E(CDIH)=8.315 E(NCS )=0.000 E(NOE )=27.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17582.316 grad(E)=2.297 E(BOND)=581.393 E(ANGL)=269.351 | | E(DIHE)=2217.015 E(IMPR)=83.337 E(VDW )=1440.727 E(ELEC)=-22210.140 | | E(HARM)=0.000 E(CDIH)=8.317 E(NCS )=0.000 E(NOE )=27.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17587.018 grad(E)=2.659 E(BOND)=578.497 E(ANGL)=267.957 | | E(DIHE)=2216.847 E(IMPR)=83.940 E(VDW )=1439.445 E(ELEC)=-22209.606 | | E(HARM)=0.000 E(CDIH)=8.353 E(NCS )=0.000 E(NOE )=27.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17599.385 grad(E)=2.705 E(BOND)=573.223 E(ANGL)=265.068 | | E(DIHE)=2216.846 E(IMPR)=83.283 E(VDW )=1437.107 E(ELEC)=-22210.456 | | E(HARM)=0.000 E(CDIH)=8.285 E(NCS )=0.000 E(NOE )=27.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17599.405 grad(E)=2.599 E(BOND)=573.332 E(ANGL)=265.116 | | E(DIHE)=2216.839 E(IMPR)=82.983 E(VDW )=1437.193 E(ELEC)=-22210.423 | | E(HARM)=0.000 E(CDIH)=8.286 E(NCS )=0.000 E(NOE )=27.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17613.441 grad(E)=2.422 E(BOND)=568.265 E(ANGL)=261.695 | | E(DIHE)=2216.783 E(IMPR)=82.241 E(VDW )=1434.187 E(ELEC)=-22211.818 | | E(HARM)=0.000 E(CDIH)=8.277 E(NCS )=0.000 E(NOE )=26.930 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17613.941 grad(E)=2.914 E(BOND)=567.847 E(ANGL)=261.336 | | E(DIHE)=2216.781 E(IMPR)=83.541 E(VDW )=1433.540 E(ELEC)=-22212.131 | | E(HARM)=0.000 E(CDIH)=8.286 E(NCS )=0.000 E(NOE )=26.858 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17627.390 grad(E)=2.781 E(BOND)=565.275 E(ANGL)=258.103 | | E(DIHE)=2216.543 E(IMPR)=83.359 E(VDW )=1429.626 E(ELEC)=-22215.004 | | E(HARM)=0.000 E(CDIH)=8.225 E(NCS )=0.000 E(NOE )=26.483 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17627.466 grad(E)=2.579 E(BOND)=565.227 E(ANGL)=258.178 | | E(DIHE)=2216.549 E(IMPR)=82.772 E(VDW )=1429.880 E(ELEC)=-22214.806 | | E(HARM)=0.000 E(CDIH)=8.227 E(NCS )=0.000 E(NOE )=26.506 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17635.983 grad(E)=3.221 E(BOND)=564.771 E(ANGL)=255.505 | | E(DIHE)=2216.298 E(IMPR)=85.006 E(VDW )=1427.189 E(ELEC)=-22219.187 | | E(HARM)=0.000 E(CDIH)=8.179 E(NCS )=0.000 E(NOE )=26.256 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17636.323 grad(E)=2.660 E(BOND)=564.542 E(ANGL)=255.751 | | E(DIHE)=2216.333 E(IMPR)=83.451 E(VDW )=1427.602 E(ELEC)=-22218.475 | | E(HARM)=0.000 E(CDIH)=8.180 E(NCS )=0.000 E(NOE )=26.293 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17648.070 grad(E)=1.897 E(BOND)=565.903 E(ANGL)=253.485 | | E(DIHE)=2216.189 E(IMPR)=81.536 E(VDW )=1425.378 E(ELEC)=-22224.810 | | E(HARM)=0.000 E(CDIH)=8.153 E(NCS )=0.000 E(NOE )=26.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17649.468 grad(E)=2.504 E(BOND)=567.736 E(ANGL)=253.068 | | E(DIHE)=2216.158 E(IMPR)=82.827 E(VDW )=1424.425 E(ELEC)=-22227.855 | | E(HARM)=0.000 E(CDIH)=8.161 E(NCS )=0.000 E(NOE )=26.011 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17664.009 grad(E)=2.047 E(BOND)=571.262 E(ANGL)=251.609 | | E(DIHE)=2216.261 E(IMPR)=81.500 E(VDW )=1422.210 E(ELEC)=-22240.813 | | E(HARM)=0.000 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=25.807 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-17664.968 grad(E)=2.594 E(BOND)=573.492 E(ANGL)=251.974 | | E(DIHE)=2216.315 E(IMPR)=82.763 E(VDW )=1421.630 E(ELEC)=-22245.081 | | E(HARM)=0.000 E(CDIH)=8.187 E(NCS )=0.000 E(NOE )=25.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17669.004 grad(E)=4.699 E(BOND)=581.181 E(ANGL)=252.315 | | E(DIHE)=2216.512 E(IMPR)=90.022 E(VDW )=1420.064 E(ELEC)=-22262.816 | | E(HARM)=0.000 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=25.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17673.879 grad(E)=2.467 E(BOND)=576.664 E(ANGL)=251.561 | | E(DIHE)=2216.394 E(IMPR)=82.451 E(VDW )=1420.561 E(ELEC)=-22255.300 | | E(HARM)=0.000 E(CDIH)=8.106 E(NCS )=0.000 E(NOE )=25.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17683.564 grad(E)=1.469 E(BOND)=578.753 E(ANGL)=250.201 | | E(DIHE)=2216.523 E(IMPR)=80.536 E(VDW )=1419.945 E(ELEC)=-22263.169 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=25.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17683.975 grad(E)=1.731 E(BOND)=579.950 E(ANGL)=250.167 | | E(DIHE)=2216.564 E(IMPR)=81.002 E(VDW )=1419.857 E(ELEC)=-22265.149 | | E(HARM)=0.000 E(CDIH)=7.950 E(NCS )=0.000 E(NOE )=25.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17689.898 grad(E)=1.455 E(BOND)=579.035 E(ANGL)=248.588 | | E(DIHE)=2216.648 E(IMPR)=80.260 E(VDW )=1419.867 E(ELEC)=-22267.841 | | E(HARM)=0.000 E(CDIH)=7.858 E(NCS )=0.000 E(NOE )=25.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17690.125 grad(E)=1.754 E(BOND)=579.125 E(ANGL)=248.394 | | E(DIHE)=2216.682 E(IMPR)=80.727 E(VDW )=1419.896 E(ELEC)=-22268.477 | | E(HARM)=0.000 E(CDIH)=7.840 E(NCS )=0.000 E(NOE )=25.688 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17696.569 grad(E)=1.883 E(BOND)=576.883 E(ANGL)=246.909 | | E(DIHE)=2216.746 E(IMPR)=80.934 E(VDW )=1420.247 E(ELEC)=-22271.824 | | E(HARM)=0.000 E(CDIH)=7.825 E(NCS )=0.000 E(NOE )=25.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17696.584 grad(E)=1.976 E(BOND)=576.837 E(ANGL)=246.875 | | E(DIHE)=2216.751 E(IMPR)=81.133 E(VDW )=1420.273 E(ELEC)=-22271.991 | | E(HARM)=0.000 E(CDIH)=7.826 E(NCS )=0.000 E(NOE )=25.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17704.470 grad(E)=1.471 E(BOND)=574.300 E(ANGL)=246.293 | | E(DIHE)=2216.913 E(IMPR)=80.395 E(VDW )=1420.949 E(ELEC)=-22276.976 | | E(HARM)=0.000 E(CDIH)=7.844 E(NCS )=0.000 E(NOE )=25.812 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17704.876 grad(E)=1.803 E(BOND)=574.052 E(ANGL)=246.452 | | E(DIHE)=2216.978 E(IMPR)=81.119 E(VDW )=1421.210 E(ELEC)=-22278.386 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=25.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17711.266 grad(E)=1.905 E(BOND)=571.432 E(ANGL)=246.690 | | E(DIHE)=2216.990 E(IMPR)=81.613 E(VDW )=1422.092 E(ELEC)=-22283.953 | | E(HARM)=0.000 E(CDIH)=7.773 E(NCS )=0.000 E(NOE )=26.097 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17711.302 grad(E)=1.768 E(BOND)=571.475 E(ANGL)=246.606 | | E(DIHE)=2216.985 E(IMPR)=81.329 E(VDW )=1422.015 E(ELEC)=-22283.566 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=26.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-17712.470 grad(E)=3.069 E(BOND)=569.845 E(ANGL)=246.825 | | E(DIHE)=2217.080 E(IMPR)=83.942 E(VDW )=1423.073 E(ELEC)=-22287.229 | | E(HARM)=0.000 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=26.386 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17714.711 grad(E)=1.500 E(BOND)=570.099 E(ANGL)=246.478 | | E(DIHE)=2217.029 E(IMPR)=80.804 E(VDW )=1422.550 E(ELEC)=-22285.594 | | E(HARM)=0.000 E(CDIH)=7.677 E(NCS )=0.000 E(NOE )=26.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-17718.295 grad(E)=1.048 E(BOND)=568.658 E(ANGL)=245.803 | | E(DIHE)=2217.106 E(IMPR)=79.898 E(VDW )=1422.821 E(ELEC)=-22286.519 | | E(HARM)=0.000 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=26.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17719.259 grad(E)=1.461 E(BOND)=567.982 E(ANGL)=245.588 | | E(DIHE)=2217.193 E(IMPR)=80.202 E(VDW )=1423.105 E(ELEC)=-22287.303 | | E(HARM)=0.000 E(CDIH)=7.493 E(NCS )=0.000 E(NOE )=26.481 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17723.759 grad(E)=1.948 E(BOND)=567.114 E(ANGL)=244.488 | | E(DIHE)=2217.204 E(IMPR)=80.472 E(VDW )=1423.675 E(ELEC)=-22290.772 | | E(HARM)=0.000 E(CDIH)=7.401 E(NCS )=0.000 E(NOE )=26.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17723.767 grad(E)=2.032 E(BOND)=567.112 E(ANGL)=244.464 | | E(DIHE)=2217.205 E(IMPR)=80.605 E(VDW )=1423.705 E(ELEC)=-22290.923 | | E(HARM)=0.000 E(CDIH)=7.398 E(NCS )=0.000 E(NOE )=26.667 | | 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= 0.0001 ----------------------- | Etotal =-17729.269 grad(E)=1.228 E(BOND)=568.284 E(ANGL)=244.199 | | E(DIHE)=2217.089 E(IMPR)=79.211 E(VDW )=1424.396 E(ELEC)=-22296.615 | | E(HARM)=0.000 E(CDIH)=7.336 E(NCS )=0.000 E(NOE )=26.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17729.549 grad(E)=1.465 E(BOND)=568.924 E(ANGL)=244.337 | | E(DIHE)=2217.064 E(IMPR)=79.497 E(VDW )=1424.639 E(ELEC)=-22298.214 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=26.880 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17733.983 grad(E)=1.076 E(BOND)=570.376 E(ANGL)=244.074 | | E(DIHE)=2216.988 E(IMPR)=79.280 E(VDW )=1425.343 E(ELEC)=-22304.231 | | E(HARM)=0.000 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=26.939 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17735.269 grad(E)=1.560 E(BOND)=572.543 E(ANGL)=244.359 | | E(DIHE)=2216.946 E(IMPR)=80.234 E(VDW )=1426.085 E(ELEC)=-22309.639 | | E(HARM)=0.000 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=26.999 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17738.262 grad(E)=2.214 E(BOND)=576.077 E(ANGL)=243.686 | | E(DIHE)=2217.070 E(IMPR)=81.268 E(VDW )=1428.160 E(ELEC)=-22318.693 | | E(HARM)=0.000 E(CDIH)=7.164 E(NCS )=0.000 E(NOE )=27.007 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17739.142 grad(E)=1.412 E(BOND)=574.576 E(ANGL)=243.677 | | E(DIHE)=2217.016 E(IMPR)=79.754 E(VDW )=1427.439 E(ELEC)=-22315.779 | | E(HARM)=0.000 E(CDIH)=7.172 E(NCS )=0.000 E(NOE )=27.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17743.068 grad(E)=1.061 E(BOND)=574.776 E(ANGL)=242.575 | | E(DIHE)=2216.876 E(IMPR)=79.521 E(VDW )=1428.601 E(ELEC)=-22319.504 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=26.925 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17743.308 grad(E)=1.322 E(BOND)=575.131 E(ANGL)=242.402 | | E(DIHE)=2216.843 E(IMPR)=79.924 E(VDW )=1428.999 E(ELEC)=-22320.675 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=26.902 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17746.815 grad(E)=1.305 E(BOND)=575.531 E(ANGL)=241.910 | | E(DIHE)=2216.542 E(IMPR)=79.687 E(VDW )=1430.493 E(ELEC)=-22324.872 | | E(HARM)=0.000 E(CDIH)=7.170 E(NCS )=0.000 E(NOE )=26.724 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17746.821 grad(E)=1.252 E(BOND)=575.477 E(ANGL)=241.908 | | E(DIHE)=2216.552 E(IMPR)=79.617 E(VDW )=1430.429 E(ELEC)=-22324.705 | | E(HARM)=0.000 E(CDIH)=7.170 E(NCS )=0.000 E(NOE )=26.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-17748.867 grad(E)=1.913 E(BOND)=576.199 E(ANGL)=242.174 | | E(DIHE)=2216.423 E(IMPR)=80.708 E(VDW )=1431.895 E(ELEC)=-22329.908 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=26.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17749.151 grad(E)=1.381 E(BOND)=575.869 E(ANGL)=242.010 | | E(DIHE)=2216.454 E(IMPR)=79.877 E(VDW )=1431.499 E(ELEC)=-22328.564 | | E(HARM)=0.000 E(CDIH)=7.144 E(NCS )=0.000 E(NOE )=26.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17752.047 grad(E)=0.951 E(BOND)=576.055 E(ANGL)=242.410 | | E(DIHE)=2216.405 E(IMPR)=79.643 E(VDW )=1432.666 E(ELEC)=-22332.695 | | E(HARM)=0.000 E(CDIH)=7.126 E(NCS )=0.000 E(NOE )=26.344 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17752.228 grad(E)=1.175 E(BOND)=576.298 E(ANGL)=242.659 | | E(DIHE)=2216.396 E(IMPR)=79.974 E(VDW )=1433.060 E(ELEC)=-22334.017 | | E(HARM)=0.000 E(CDIH)=7.125 E(NCS )=0.000 E(NOE )=26.276 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17755.154 grad(E)=1.088 E(BOND)=574.808 E(ANGL)=242.680 | | E(DIHE)=2216.335 E(IMPR)=79.846 E(VDW )=1434.187 E(ELEC)=-22336.170 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=26.041 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17755.474 grad(E)=1.492 E(BOND)=574.400 E(ANGL)=242.861 | | E(DIHE)=2216.313 E(IMPR)=80.308 E(VDW )=1434.733 E(ELEC)=-22337.150 | | E(HARM)=0.000 E(CDIH)=7.124 E(NCS )=0.000 E(NOE )=25.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17757.515 grad(E)=1.555 E(BOND)=572.946 E(ANGL)=242.978 | | E(DIHE)=2216.149 E(IMPR)=80.190 E(VDW )=1436.551 E(ELEC)=-22339.127 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=25.632 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-17757.841 grad(E)=1.061 E(BOND)=573.174 E(ANGL)=242.844 | | E(DIHE)=2216.189 E(IMPR)=79.643 E(VDW )=1436.039 E(ELEC)=-22338.594 | | E(HARM)=0.000 E(CDIH)=7.152 E(NCS )=0.000 E(NOE )=25.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-17759.712 grad(E)=0.735 E(BOND)=572.287 E(ANGL)=242.121 | | E(DIHE)=2216.040 E(IMPR)=79.356 E(VDW )=1436.801 E(ELEC)=-22339.121 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=25.637 | | 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= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-17760.562 grad(E)=0.985 E(BOND)=571.666 E(ANGL)=241.567 | | E(DIHE)=2215.863 E(IMPR)=79.554 E(VDW )=1437.809 E(ELEC)=-22339.784 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=25.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17762.073 grad(E)=1.480 E(BOND)=571.619 E(ANGL)=241.286 | | E(DIHE)=2215.775 E(IMPR)=80.017 E(VDW )=1439.488 E(ELEC)=-22342.935 | | E(HARM)=0.000 E(CDIH)=7.240 E(NCS )=0.000 E(NOE )=25.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17762.290 grad(E)=1.062 E(BOND)=571.512 E(ANGL)=241.287 | | E(DIHE)=2215.793 E(IMPR)=79.493 E(VDW )=1439.037 E(ELEC)=-22342.111 | | E(HARM)=0.000 E(CDIH)=7.233 E(NCS )=0.000 E(NOE )=25.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17764.386 grad(E)=0.829 E(BOND)=572.010 E(ANGL)=241.639 | | E(DIHE)=2215.923 E(IMPR)=78.950 E(VDW )=1440.255 E(ELEC)=-22345.745 | | E(HARM)=0.000 E(CDIH)=7.179 E(NCS )=0.000 E(NOE )=25.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17764.485 grad(E)=1.011 E(BOND)=572.267 E(ANGL)=241.822 | | E(DIHE)=2215.961 E(IMPR)=79.037 E(VDW )=1440.595 E(ELEC)=-22346.722 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=25.387 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17766.737 grad(E)=1.016 E(BOND)=572.651 E(ANGL)=241.696 | | E(DIHE)=2215.879 E(IMPR)=79.002 E(VDW )=1441.906 E(ELEC)=-22350.377 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=25.352 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17766.772 grad(E)=1.152 E(BOND)=572.768 E(ANGL)=241.726 | | E(DIHE)=2215.871 E(IMPR)=79.156 E(VDW )=1442.100 E(ELEC)=-22350.895 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=25.348 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17768.571 grad(E)=1.261 E(BOND)=573.609 E(ANGL)=241.186 | | E(DIHE)=2215.775 E(IMPR)=79.477 E(VDW )=1443.663 E(ELEC)=-22354.842 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=25.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17768.657 grad(E)=1.020 E(BOND)=573.373 E(ANGL)=241.225 | | E(DIHE)=2215.790 E(IMPR)=79.178 E(VDW )=1443.377 E(ELEC)=-22354.149 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=25.360 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17770.416 grad(E)=0.788 E(BOND)=573.765 E(ANGL)=240.269 | | E(DIHE)=2215.853 E(IMPR)=79.101 E(VDW )=1444.460 E(ELEC)=-22356.530 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=25.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17770.476 grad(E)=0.937 E(BOND)=573.933 E(ANGL)=240.104 | | E(DIHE)=2215.873 E(IMPR)=79.270 E(VDW )=1444.711 E(ELEC)=-22357.060 | | E(HARM)=0.000 E(CDIH)=7.287 E(NCS )=0.000 E(NOE )=25.407 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17772.078 grad(E)=1.067 E(BOND)=574.675 E(ANGL)=239.487 | | E(DIHE)=2216.054 E(IMPR)=79.338 E(VDW )=1445.987 E(ELEC)=-22360.412 | | E(HARM)=0.000 E(CDIH)=7.326 E(NCS )=0.000 E(NOE )=25.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17772.081 grad(E)=1.118 E(BOND)=574.728 E(ANGL)=239.467 | | E(DIHE)=2216.064 E(IMPR)=79.386 E(VDW )=1446.051 E(ELEC)=-22360.574 | | E(HARM)=0.000 E(CDIH)=7.328 E(NCS )=0.000 E(NOE )=25.469 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17773.637 grad(E)=0.926 E(BOND)=575.990 E(ANGL)=239.513 | | E(DIHE)=2216.234 E(IMPR)=79.257 E(VDW )=1447.364 E(ELEC)=-22364.848 | | E(HARM)=0.000 E(CDIH)=7.305 E(NCS )=0.000 E(NOE )=25.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17773.638 grad(E)=0.898 E(BOND)=575.942 E(ANGL)=239.506 | | E(DIHE)=2216.228 E(IMPR)=79.230 E(VDW )=1447.323 E(ELEC)=-22364.720 | | E(HARM)=0.000 E(CDIH)=7.305 E(NCS )=0.000 E(NOE )=25.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17775.184 grad(E)=0.646 E(BOND)=576.120 E(ANGL)=239.488 | | E(DIHE)=2216.139 E(IMPR)=79.106 E(VDW )=1448.190 E(ELEC)=-22367.093 | | E(HARM)=0.000 E(CDIH)=7.260 E(NCS )=0.000 E(NOE )=25.605 | | 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= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-17775.798 grad(E)=0.929 E(BOND)=576.719 E(ANGL)=239.701 | | E(DIHE)=2216.049 E(IMPR)=79.415 E(VDW )=1449.220 E(ELEC)=-22369.795 | | E(HARM)=0.000 E(CDIH)=7.219 E(NCS )=0.000 E(NOE )=25.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17776.536 grad(E)=1.725 E(BOND)=575.734 E(ANGL)=239.036 | | E(DIHE)=2215.824 E(IMPR)=80.751 E(VDW )=1451.278 E(ELEC)=-22372.164 | | E(HARM)=0.000 E(CDIH)=7.240 E(NCS )=0.000 E(NOE )=25.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17777.100 grad(E)=0.972 E(BOND)=575.994 E(ANGL)=239.204 | | E(DIHE)=2215.908 E(IMPR)=79.621 E(VDW )=1450.442 E(ELEC)=-22371.227 | | E(HARM)=0.000 E(CDIH)=7.229 E(NCS )=0.000 E(NOE )=25.728 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17778.738 grad(E)=0.675 E(BOND)=574.738 E(ANGL)=238.477 | | E(DIHE)=2215.890 E(IMPR)=79.441 E(VDW )=1451.769 E(ELEC)=-22372.078 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=25.754 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17778.854 grad(E)=0.841 E(BOND)=574.434 E(ANGL)=238.312 | | E(DIHE)=2215.888 E(IMPR)=79.586 E(VDW )=1452.244 E(ELEC)=-22372.371 | | E(HARM)=0.000 E(CDIH)=7.290 E(NCS )=0.000 E(NOE )=25.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17780.138 grad(E)=0.958 E(BOND)=573.817 E(ANGL)=238.312 | | E(DIHE)=2215.776 E(IMPR)=79.560 E(VDW )=1453.563 E(ELEC)=-22374.222 | | E(HARM)=0.000 E(CDIH)=7.304 E(NCS )=0.000 E(NOE )=25.753 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17780.139 grad(E)=0.932 E(BOND)=573.827 E(ANGL)=238.307 | | E(DIHE)=2215.779 E(IMPR)=79.537 E(VDW )=1453.526 E(ELEC)=-22374.171 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=25.753 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17781.612 grad(E)=0.641 E(BOND)=573.838 E(ANGL)=238.836 | | E(DIHE)=2215.667 E(IMPR)=79.042 E(VDW )=1454.800 E(ELEC)=-22376.824 | | E(HARM)=0.000 E(CDIH)=7.291 E(NCS )=0.000 E(NOE )=25.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17781.645 grad(E)=0.735 E(BOND)=573.899 E(ANGL)=238.967 | | E(DIHE)=2215.649 E(IMPR)=79.067 E(VDW )=1455.026 E(ELEC)=-22377.282 | | E(HARM)=0.000 E(CDIH)=7.292 E(NCS )=0.000 E(NOE )=25.736 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17783.002 grad(E)=0.550 E(BOND)=573.531 E(ANGL)=239.074 | | E(DIHE)=2215.601 E(IMPR)=78.832 E(VDW )=1456.006 E(ELEC)=-22379.040 | | E(HARM)=0.000 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=25.749 | | 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= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-17783.349 grad(E)=0.798 E(BOND)=573.498 E(ANGL)=239.329 | | E(DIHE)=2215.573 E(IMPR)=78.916 E(VDW )=1456.838 E(ELEC)=-22380.482 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=25.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0004 ----------------------- | Etotal =-17784.119 grad(E)=1.567 E(BOND)=572.744 E(ANGL)=238.748 | | E(DIHE)=2215.347 E(IMPR)=79.787 E(VDW )=1458.872 E(ELEC)=-22382.597 | | E(HARM)=0.000 E(CDIH)=7.204 E(NCS )=0.000 E(NOE )=25.775 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-17784.450 grad(E)=0.973 E(BOND)=572.899 E(ANGL)=238.885 | | E(DIHE)=2215.419 E(IMPR)=79.080 E(VDW )=1458.139 E(ELEC)=-22381.850 | | E(HARM)=0.000 E(CDIH)=7.208 E(NCS )=0.000 E(NOE )=25.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17785.686 grad(E)=0.717 E(BOND)=572.599 E(ANGL)=238.232 | | E(DIHE)=2215.406 E(IMPR)=78.965 E(VDW )=1459.457 E(ELEC)=-22383.337 | | E(HARM)=0.000 E(CDIH)=7.226 E(NCS )=0.000 E(NOE )=25.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17785.704 grad(E)=0.805 E(BOND)=572.592 E(ANGL)=238.163 | | E(DIHE)=2215.406 E(IMPR)=79.037 E(VDW )=1459.645 E(ELEC)=-22383.544 | | E(HARM)=0.000 E(CDIH)=7.230 E(NCS )=0.000 E(NOE )=25.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17786.908 grad(E)=0.570 E(BOND)=573.006 E(ANGL)=237.756 | | E(DIHE)=2215.514 E(IMPR)=78.812 E(VDW )=1460.731 E(ELEC)=-22385.755 | | E(HARM)=0.000 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=25.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17787.142 grad(E)=0.783 E(BOND)=573.445 E(ANGL)=237.579 | | E(DIHE)=2215.607 E(IMPR)=78.939 E(VDW )=1461.481 E(ELEC)=-22387.246 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=25.742 | | 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= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17788.095 grad(E)=1.136 E(BOND)=575.059 E(ANGL)=237.939 | | E(DIHE)=2215.355 E(IMPR)=79.464 E(VDW )=1463.195 E(ELEC)=-22392.218 | | E(HARM)=0.000 E(CDIH)=7.388 E(NCS )=0.000 E(NOE )=25.723 | | 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= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17788.188 grad(E)=0.857 E(BOND)=574.626 E(ANGL)=237.812 | | E(DIHE)=2215.411 E(IMPR)=79.149 E(VDW )=1462.794 E(ELEC)=-22391.076 | | E(HARM)=0.000 E(CDIH)=7.369 E(NCS )=0.000 E(NOE )=25.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17789.265 grad(E)=0.697 E(BOND)=575.785 E(ANGL)=238.210 | | E(DIHE)=2215.245 E(IMPR)=79.025 E(VDW )=1464.150 E(ELEC)=-22394.788 | | E(HARM)=0.000 E(CDIH)=7.399 E(NCS )=0.000 E(NOE )=25.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17789.266 grad(E)=0.717 E(BOND)=575.829 E(ANGL)=238.226 | | E(DIHE)=2215.241 E(IMPR)=79.040 E(VDW )=1464.192 E(ELEC)=-22394.902 | | E(HARM)=0.000 E(CDIH)=7.400 E(NCS )=0.000 E(NOE )=25.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17790.304 grad(E)=0.568 E(BOND)=575.926 E(ANGL)=237.949 | | E(DIHE)=2215.316 E(IMPR)=78.787 E(VDW )=1465.251 E(ELEC)=-22396.572 | | E(HARM)=0.000 E(CDIH)=7.355 E(NCS )=0.000 E(NOE )=25.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17790.469 grad(E)=0.798 E(BOND)=576.113 E(ANGL)=237.868 | | E(DIHE)=2215.366 E(IMPR)=78.849 E(VDW )=1465.888 E(ELEC)=-22397.556 | | E(HARM)=0.000 E(CDIH)=7.331 E(NCS )=0.000 E(NOE )=25.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17791.479 grad(E)=0.900 E(BOND)=576.205 E(ANGL)=237.320 | | E(DIHE)=2215.513 E(IMPR)=78.815 E(VDW )=1467.688 E(ELEC)=-22399.880 | | E(HARM)=0.000 E(CDIH)=7.224 E(NCS )=0.000 E(NOE )=25.637 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17791.506 grad(E)=0.768 E(BOND)=576.162 E(ANGL)=237.375 | | E(DIHE)=2215.491 E(IMPR)=78.710 E(VDW )=1467.434 E(ELEC)=-22399.558 | | E(HARM)=0.000 E(CDIH)=7.239 E(NCS )=0.000 E(NOE )=25.641 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17792.780 grad(E)=0.538 E(BOND)=576.201 E(ANGL)=237.044 | | E(DIHE)=2215.331 E(IMPR)=78.780 E(VDW )=1468.907 E(ELEC)=-22401.869 | | E(HARM)=0.000 E(CDIH)=7.202 E(NCS )=0.000 E(NOE )=25.624 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17792.931 grad(E)=0.706 E(BOND)=576.378 E(ANGL)=236.979 | | E(DIHE)=2215.264 E(IMPR)=78.992 E(VDW )=1469.633 E(ELEC)=-22402.982 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=25.617 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17793.939 grad(E)=0.938 E(BOND)=576.599 E(ANGL)=237.347 | | E(DIHE)=2215.311 E(IMPR)=78.973 E(VDW )=1471.631 E(ELEC)=-22406.690 | | E(HARM)=0.000 E(CDIH)=7.297 E(NCS )=0.000 E(NOE )=25.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17793.966 grad(E)=0.802 E(BOND)=576.529 E(ANGL)=237.271 | | E(DIHE)=2215.300 E(IMPR)=78.881 E(VDW )=1471.349 E(ELEC)=-22406.175 | | E(HARM)=0.000 E(CDIH)=7.281 E(NCS )=0.000 E(NOE )=25.596 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17794.688 grad(E)=0.989 E(BOND)=576.451 E(ANGL)=237.755 | | E(DIHE)=2215.414 E(IMPR)=78.745 E(VDW )=1473.161 E(ELEC)=-22409.143 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=25.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17794.761 grad(E)=0.738 E(BOND)=576.424 E(ANGL)=237.616 | | E(DIHE)=2215.386 E(IMPR)=78.617 E(VDW )=1472.736 E(ELEC)=-22408.454 | | E(HARM)=0.000 E(CDIH)=7.346 E(NCS )=0.000 E(NOE )=25.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17795.636 grad(E)=0.507 E(BOND)=575.902 E(ANGL)=237.583 | | E(DIHE)=2215.340 E(IMPR)=78.504 E(VDW )=1473.943 E(ELEC)=-22409.778 | | E(HARM)=0.000 E(CDIH)=7.340 E(NCS )=0.000 E(NOE )=25.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17795.720 grad(E)=0.648 E(BOND)=575.756 E(ANGL)=237.611 | | E(DIHE)=2215.330 E(IMPR)=78.607 E(VDW )=1474.457 E(ELEC)=-22410.332 | | E(HARM)=0.000 E(CDIH)=7.339 E(NCS )=0.000 E(NOE )=25.514 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17796.569 grad(E)=0.700 E(BOND)=575.027 E(ANGL)=237.052 | | E(DIHE)=2215.341 E(IMPR)=78.805 E(VDW )=1475.864 E(ELEC)=-22411.385 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=25.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17796.588 grad(E)=0.814 E(BOND)=574.931 E(ANGL)=236.974 | | E(DIHE)=2215.343 E(IMPR)=78.912 E(VDW )=1476.112 E(ELEC)=-22411.568 | | E(HARM)=0.000 E(CDIH)=7.246 E(NCS )=0.000 E(NOE )=25.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17797.440 grad(E)=0.660 E(BOND)=574.720 E(ANGL)=236.639 | | E(DIHE)=2215.472 E(IMPR)=78.848 E(VDW )=1477.828 E(ELEC)=-22413.558 | | E(HARM)=0.000 E(CDIH)=7.192 E(NCS )=0.000 E(NOE )=25.419 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17797.441 grad(E)=0.648 E(BOND)=574.721 E(ANGL)=236.643 | | E(DIHE)=2215.469 E(IMPR)=78.840 E(VDW )=1477.796 E(ELEC)=-22413.521 | | E(HARM)=0.000 E(CDIH)=7.192 E(NCS )=0.000 E(NOE )=25.419 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17798.281 grad(E)=0.478 E(BOND)=574.948 E(ANGL)=236.707 | | E(DIHE)=2215.427 E(IMPR)=78.775 E(VDW )=1478.888 E(ELEC)=-22415.665 | | E(HARM)=0.000 E(CDIH)=7.236 E(NCS )=0.000 E(NOE )=25.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-17798.632 grad(E)=0.706 E(BOND)=575.440 E(ANGL)=236.933 | | E(DIHE)=2215.381 E(IMPR)=78.934 E(VDW )=1480.202 E(ELEC)=-22418.201 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=25.384 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17799.126 grad(E)=1.159 E(BOND)=576.265 E(ANGL)=237.225 | | E(DIHE)=2215.235 E(IMPR)=79.258 E(VDW )=1482.562 E(ELEC)=-22422.321 | | E(HARM)=0.000 E(CDIH)=7.310 E(NCS )=0.000 E(NOE )=25.340 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17799.383 grad(E)=0.683 E(BOND)=575.892 E(ANGL)=237.068 | | E(DIHE)=2215.286 E(IMPR)=78.832 E(VDW )=1481.683 E(ELEC)=-22420.804 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=25.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17800.308 grad(E)=0.477 E(BOND)=576.178 E(ANGL)=236.977 | | E(DIHE)=2215.217 E(IMPR)=78.570 E(VDW )=1482.992 E(ELEC)=-22422.780 | | E(HARM)=0.000 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=25.322 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17800.432 grad(E)=0.625 E(BOND)=576.455 E(ANGL)=237.011 | | E(DIHE)=2215.184 E(IMPR)=78.561 E(VDW )=1483.687 E(ELEC)=-22423.810 | | E(HARM)=0.000 E(CDIH)=7.176 E(NCS )=0.000 E(NOE )=25.305 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17801.018 grad(E)=1.006 E(BOND)=576.772 E(ANGL)=236.579 | | E(DIHE)=2215.120 E(IMPR)=78.855 E(VDW )=1485.196 E(ELEC)=-22425.951 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=25.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17801.098 grad(E)=0.729 E(BOND)=576.651 E(ANGL)=236.666 | | E(DIHE)=2215.135 E(IMPR)=78.620 E(VDW )=1484.803 E(ELEC)=-22425.401 | | E(HARM)=0.000 E(CDIH)=7.168 E(NCS )=0.000 E(NOE )=25.261 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17801.923 grad(E)=0.495 E(BOND)=577.116 E(ANGL)=236.525 | | E(DIHE)=2215.111 E(IMPR)=78.515 E(VDW )=1485.854 E(ELEC)=-22427.449 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=25.211 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17801.972 grad(E)=0.604 E(BOND)=577.321 E(ANGL)=236.519 | | E(DIHE)=2215.104 E(IMPR)=78.580 E(VDW )=1486.186 E(ELEC)=-22428.085 | | E(HARM)=0.000 E(CDIH)=7.206 E(NCS )=0.000 E(NOE )=25.196 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17802.724 grad(E)=0.612 E(BOND)=577.773 E(ANGL)=236.724 | | E(DIHE)=2215.092 E(IMPR)=78.696 E(VDW )=1487.024 E(ELEC)=-22430.356 | | E(HARM)=0.000 E(CDIH)=7.175 E(NCS )=0.000 E(NOE )=25.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17802.769 grad(E)=0.781 E(BOND)=577.955 E(ANGL)=236.817 | | E(DIHE)=2215.090 E(IMPR)=78.847 E(VDW )=1487.292 E(ELEC)=-22431.069 | | E(HARM)=0.000 E(CDIH)=7.167 E(NCS )=0.000 E(NOE )=25.132 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17803.490 grad(E)=0.704 E(BOND)=578.336 E(ANGL)=237.126 | | E(DIHE)=2215.111 E(IMPR)=78.890 E(VDW )=1488.466 E(ELEC)=-22433.596 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=25.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17803.497 grad(E)=0.638 E(BOND)=578.289 E(ANGL)=237.090 | | E(DIHE)=2215.109 E(IMPR)=78.843 E(VDW )=1488.361 E(ELEC)=-22433.374 | | E(HARM)=0.000 E(CDIH)=7.112 E(NCS )=0.000 E(NOE )=25.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17804.182 grad(E)=0.439 E(BOND)=577.970 E(ANGL)=236.996 | | E(DIHE)=2215.178 E(IMPR)=78.750 E(VDW )=1489.026 E(ELEC)=-22434.212 | | E(HARM)=0.000 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=25.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17804.339 grad(E)=0.595 E(BOND)=577.818 E(ANGL)=236.981 | | E(DIHE)=2215.236 E(IMPR)=78.877 E(VDW )=1489.540 E(ELEC)=-22434.844 | | E(HARM)=0.000 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=25.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17805.106 grad(E)=0.587 E(BOND)=576.835 E(ANGL)=236.718 | | E(DIHE)=2215.331 E(IMPR)=78.718 E(VDW )=1490.484 E(ELEC)=-22435.239 | | E(HARM)=0.000 E(CDIH)=7.065 E(NCS )=0.000 E(NOE )=24.982 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17805.107 grad(E)=0.610 E(BOND)=576.804 E(ANGL)=236.713 | | E(DIHE)=2215.335 E(IMPR)=78.727 E(VDW )=1490.521 E(ELEC)=-22435.254 | | E(HARM)=0.000 E(CDIH)=7.066 E(NCS )=0.000 E(NOE )=24.981 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17805.584 grad(E)=0.896 E(BOND)=576.149 E(ANGL)=236.912 | | E(DIHE)=2215.364 E(IMPR)=78.805 E(VDW )=1491.572 E(ELEC)=-22436.451 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=24.967 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17805.664 grad(E)=0.629 E(BOND)=576.293 E(ANGL)=236.837 | | E(DIHE)=2215.355 E(IMPR)=78.636 E(VDW )=1491.280 E(ELEC)=-22436.124 | | E(HARM)=0.000 E(CDIH)=7.089 E(NCS )=0.000 E(NOE )=24.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17806.354 grad(E)=0.445 E(BOND)=576.198 E(ANGL)=237.225 | | E(DIHE)=2215.377 E(IMPR)=78.423 E(VDW )=1492.116 E(ELEC)=-22437.735 | | E(HARM)=0.000 E(CDIH)=7.075 E(NCS )=0.000 E(NOE )=24.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17806.397 grad(E)=0.548 E(BOND)=576.218 E(ANGL)=237.381 | | E(DIHE)=2215.385 E(IMPR)=78.440 E(VDW )=1492.384 E(ELEC)=-22438.244 | | E(HARM)=0.000 E(CDIH)=7.071 E(NCS )=0.000 E(NOE )=24.967 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17807.000 grad(E)=0.593 E(BOND)=576.199 E(ANGL)=237.424 | | E(DIHE)=2215.306 E(IMPR)=78.639 E(VDW )=1493.211 E(ELEC)=-22439.783 | | E(HARM)=0.000 E(CDIH)=7.048 E(NCS )=0.000 E(NOE )=24.957 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17807.003 grad(E)=0.637 E(BOND)=576.206 E(ANGL)=237.433 | | E(DIHE)=2215.300 E(IMPR)=78.681 E(VDW )=1493.275 E(ELEC)=-22439.902 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=24.956 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17807.693 grad(E)=0.480 E(BOND)=576.175 E(ANGL)=237.192 | | E(DIHE)=2215.218 E(IMPR)=78.928 E(VDW )=1494.134 E(ELEC)=-22441.339 | | E(HARM)=0.000 E(CDIH)=7.056 E(NCS )=0.000 E(NOE )=24.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17807.706 grad(E)=0.546 E(BOND)=576.196 E(ANGL)=237.169 | | E(DIHE)=2215.206 E(IMPR)=79.018 E(VDW )=1494.272 E(ELEC)=-22441.567 | | E(HARM)=0.000 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=24.942 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17808.372 grad(E)=0.508 E(BOND)=575.973 E(ANGL)=236.790 | | E(DIHE)=2215.239 E(IMPR)=78.967 E(VDW )=1494.930 E(ELEC)=-22442.304 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=24.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17808.430 grad(E)=0.673 E(BOND)=575.940 E(ANGL)=236.676 | | E(DIHE)=2215.254 E(IMPR)=79.050 E(VDW )=1495.194 E(ELEC)=-22442.592 | | E(HARM)=0.000 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=24.934 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17808.817 grad(E)=0.906 E(BOND)=576.141 E(ANGL)=236.608 | | E(DIHE)=2215.196 E(IMPR)=79.150 E(VDW )=1496.170 E(ELEC)=-22444.140 | | E(HARM)=0.000 E(CDIH)=7.125 E(NCS )=0.000 E(NOE )=24.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17808.924 grad(E)=0.582 E(BOND)=576.043 E(ANGL)=236.608 | | E(DIHE)=2215.213 E(IMPR)=78.953 E(VDW )=1495.857 E(ELEC)=-22443.651 | | E(HARM)=0.000 E(CDIH)=7.121 E(NCS )=0.000 E(NOE )=24.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0001 ----------------------- | Etotal =-17809.472 grad(E)=0.394 E(BOND)=576.403 E(ANGL)=236.796 | | E(DIHE)=2215.149 E(IMPR)=78.943 E(VDW )=1496.334 E(ELEC)=-22445.107 | | E(HARM)=0.000 E(CDIH)=7.072 E(NCS )=0.000 E(NOE )=24.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17809.653 grad(E)=0.525 E(BOND)=576.868 E(ANGL)=237.053 | | E(DIHE)=2215.092 E(IMPR)=79.097 E(VDW )=1496.814 E(ELEC)=-22446.546 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=24.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17810.235 grad(E)=0.597 E(BOND)=577.484 E(ANGL)=237.146 | | E(DIHE)=2215.269 E(IMPR)=79.011 E(VDW )=1497.757 E(ELEC)=-22448.886 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=24.981 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17810.235 grad(E)=0.588 E(BOND)=577.471 E(ANGL)=237.143 | | E(DIHE)=2215.266 E(IMPR)=79.007 E(VDW )=1497.741 E(ELEC)=-22448.848 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=24.981 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17810.714 grad(E)=0.682 E(BOND)=577.592 E(ANGL)=236.842 | | E(DIHE)=2215.330 E(IMPR)=79.022 E(VDW )=1498.606 E(ELEC)=-22450.183 | | E(HARM)=0.000 E(CDIH)=7.052 E(NCS )=0.000 E(NOE )=25.025 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17810.729 grad(E)=0.572 E(BOND)=577.557 E(ANGL)=236.878 | | E(DIHE)=2215.320 E(IMPR)=78.962 E(VDW )=1498.474 E(ELEC)=-22449.982 | | E(HARM)=0.000 E(CDIH)=7.044 E(NCS )=0.000 E(NOE )=25.018 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17811.313 grad(E)=0.406 E(BOND)=577.303 E(ANGL)=236.491 | | E(DIHE)=2215.302 E(IMPR)=78.888 E(VDW )=1499.044 E(ELEC)=-22450.477 | | E(HARM)=0.000 E(CDIH)=7.085 E(NCS )=0.000 E(NOE )=25.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17811.357 grad(E)=0.509 E(BOND)=577.253 E(ANGL)=236.378 | | E(DIHE)=2215.299 E(IMPR)=78.948 E(VDW )=1499.255 E(ELEC)=-22450.654 | | E(HARM)=0.000 E(CDIH)=7.102 E(NCS )=0.000 E(NOE )=25.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17811.935 grad(E)=0.482 E(BOND)=577.030 E(ANGL)=236.096 | | E(DIHE)=2215.300 E(IMPR)=78.948 E(VDW )=1499.843 E(ELEC)=-22451.301 | | E(HARM)=0.000 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=25.091 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17811.951 grad(E)=0.566 E(BOND)=577.013 E(ANGL)=236.057 | | E(DIHE)=2215.301 E(IMPR)=78.997 E(VDW )=1499.959 E(ELEC)=-22451.425 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=25.096 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17812.430 grad(E)=0.620 E(BOND)=577.024 E(ANGL)=235.968 | | E(DIHE)=2215.313 E(IMPR)=79.018 E(VDW )=1500.720 E(ELEC)=-22452.607 | | E(HARM)=0.000 E(CDIH)=7.004 E(NCS )=0.000 E(NOE )=25.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17812.448 grad(E)=0.512 E(BOND)=577.003 E(ANGL)=235.970 | | E(DIHE)=2215.310 E(IMPR)=78.955 E(VDW )=1500.595 E(ELEC)=-22452.417 | | E(HARM)=0.000 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=25.124 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17812.960 grad(E)=0.432 E(BOND)=577.106 E(ANGL)=236.156 | | E(DIHE)=2215.295 E(IMPR)=78.890 E(VDW )=1501.102 E(ELEC)=-22453.668 | | E(HARM)=0.000 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=25.153 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17813.010 grad(E)=0.570 E(BOND)=577.196 E(ANGL)=236.263 | | E(DIHE)=2215.290 E(IMPR)=78.943 E(VDW )=1501.319 E(ELEC)=-22454.192 | | E(HARM)=0.000 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=25.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17813.306 grad(E)=0.793 E(BOND)=577.106 E(ANGL)=236.424 | | E(DIHE)=2215.257 E(IMPR)=78.967 E(VDW )=1502.012 E(ELEC)=-22455.310 | | E(HARM)=0.000 E(CDIH)=7.036 E(NCS )=0.000 E(NOE )=25.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17813.391 grad(E)=0.507 E(BOND)=577.108 E(ANGL)=236.356 | | E(DIHE)=2215.266 E(IMPR)=78.828 E(VDW )=1501.788 E(ELEC)=-22454.953 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=25.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17813.824 grad(E)=0.361 E(BOND)=576.767 E(ANGL)=236.230 | | E(DIHE)=2215.290 E(IMPR)=78.668 E(VDW )=1502.092 E(ELEC)=-22455.099 | | E(HARM)=0.000 E(CDIH)=7.030 E(NCS )=0.000 E(NOE )=25.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17813.934 grad(E)=0.503 E(BOND)=576.565 E(ANGL)=236.173 | | E(DIHE)=2215.312 E(IMPR)=78.643 E(VDW )=1502.346 E(ELEC)=-22455.216 | | E(HARM)=0.000 E(CDIH)=7.035 E(NCS )=0.000 E(NOE )=25.209 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17814.227 grad(E)=0.789 E(BOND)=576.298 E(ANGL)=236.115 | | E(DIHE)=2215.365 E(IMPR)=78.750 E(VDW )=1502.878 E(ELEC)=-22455.835 | | E(HARM)=0.000 E(CDIH)=6.996 E(NCS )=0.000 E(NOE )=25.206 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17814.300 grad(E)=0.527 E(BOND)=576.354 E(ANGL)=236.115 | | E(DIHE)=2215.347 E(IMPR)=78.604 E(VDW )=1502.711 E(ELEC)=-22455.645 | | E(HARM)=0.000 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=25.207 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17814.757 grad(E)=0.366 E(BOND)=576.382 E(ANGL)=236.088 | | E(DIHE)=2215.345 E(IMPR)=78.570 E(VDW )=1503.083 E(ELEC)=-22456.406 | | E(HARM)=0.000 E(CDIH)=6.994 E(NCS )=0.000 E(NOE )=25.186 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17814.789 grad(E)=0.457 E(BOND)=576.426 E(ANGL)=236.099 | | E(DIHE)=2215.345 E(IMPR)=78.621 E(VDW )=1503.212 E(ELEC)=-22456.662 | | E(HARM)=0.000 E(CDIH)=6.990 E(NCS )=0.000 E(NOE )=25.180 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17815.240 grad(E)=0.353 E(BOND)=576.979 E(ANGL)=236.180 | | E(DIHE)=2215.404 E(IMPR)=78.481 E(VDW )=1503.586 E(ELEC)=-22458.043 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=25.142 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17815.273 grad(E)=0.446 E(BOND)=577.213 E(ANGL)=236.230 | | E(DIHE)=2215.427 E(IMPR)=78.495 E(VDW )=1503.723 E(ELEC)=-22458.537 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=25.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17815.734 grad(E)=0.553 E(BOND)=577.726 E(ANGL)=236.018 | | E(DIHE)=2215.421 E(IMPR)=78.647 E(VDW )=1504.126 E(ELEC)=-22459.838 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=25.067 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17815.734 grad(E)=0.548 E(BOND)=577.720 E(ANGL)=236.020 | | E(DIHE)=2215.421 E(IMPR)=78.643 E(VDW )=1504.122 E(ELEC)=-22459.825 | | E(HARM)=0.000 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=25.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17816.085 grad(E)=0.574 E(BOND)=577.869 E(ANGL)=235.714 | | E(DIHE)=2215.402 E(IMPR)=78.764 E(VDW )=1504.508 E(ELEC)=-22460.449 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=25.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17816.106 grad(E)=0.451 E(BOND)=577.825 E(ANGL)=235.762 | | E(DIHE)=2215.405 E(IMPR)=78.681 E(VDW )=1504.432 E(ELEC)=-22460.329 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=25.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17816.477 grad(E)=0.329 E(BOND)=577.681 E(ANGL)=235.658 | | E(DIHE)=2215.363 E(IMPR)=78.632 E(VDW )=1504.624 E(ELEC)=-22460.482 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=24.997 | | 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= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-17816.604 grad(E)=0.468 E(BOND)=577.622 E(ANGL)=235.603 | | E(DIHE)=2215.323 E(IMPR)=78.678 E(VDW )=1504.825 E(ELEC)=-22460.635 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=24.973 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17816.803 grad(E)=0.819 E(BOND)=577.835 E(ANGL)=235.777 | | E(DIHE)=2215.265 E(IMPR)=78.776 E(VDW )=1505.214 E(ELEC)=-22461.606 | | E(HARM)=0.000 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=24.954 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17816.915 grad(E)=0.484 E(BOND)=577.727 E(ANGL)=235.694 | | E(DIHE)=2215.286 E(IMPR)=78.606 E(VDW )=1505.065 E(ELEC)=-22461.244 | | E(HARM)=0.000 E(CDIH)=6.990 E(NCS )=0.000 E(NOE )=24.961 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17817.306 grad(E)=0.378 E(BOND)=577.949 E(ANGL)=235.917 | | E(DIHE)=2215.276 E(IMPR)=78.473 E(VDW )=1505.275 E(ELEC)=-22462.168 | | E(HARM)=0.000 E(CDIH)=7.007 E(NCS )=0.000 E(NOE )=24.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17817.333 grad(E)=0.478 E(BOND)=578.054 E(ANGL)=236.013 | | E(DIHE)=2215.274 E(IMPR)=78.480 E(VDW )=1505.349 E(ELEC)=-22462.484 | | E(HARM)=0.000 E(CDIH)=7.014 E(NCS )=0.000 E(NOE )=24.967 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17817.600 grad(E)=0.642 E(BOND)=578.022 E(ANGL)=236.367 | | E(DIHE)=2215.233 E(IMPR)=78.426 E(VDW )=1505.648 E(ELEC)=-22463.283 | | E(HARM)=0.000 E(CDIH)=7.000 E(NCS )=0.000 E(NOE )=24.988 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17817.636 grad(E)=0.464 E(BOND)=578.014 E(ANGL)=236.266 | | E(DIHE)=2215.243 E(IMPR)=78.365 E(VDW )=1505.569 E(ELEC)=-22463.079 | | E(HARM)=0.000 E(CDIH)=7.003 E(NCS )=0.000 E(NOE )=24.983 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17818.019 grad(E)=0.316 E(BOND)=577.560 E(ANGL)=236.345 | | E(DIHE)=2215.185 E(IMPR)=78.259 E(VDW )=1505.774 E(ELEC)=-22463.107 | | E(HARM)=0.000 E(CDIH)=6.959 E(NCS )=0.000 E(NOE )=25.007 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17818.068 grad(E)=0.412 E(BOND)=577.373 E(ANGL)=236.411 | | E(DIHE)=2215.157 E(IMPR)=78.271 E(VDW )=1505.881 E(ELEC)=-22463.120 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=25.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17818.460 grad(E)=0.346 E(BOND)=576.876 E(ANGL)=236.276 | | E(DIHE)=2215.094 E(IMPR)=78.223 E(VDW )=1506.149 E(ELEC)=-22463.068 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=25.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17818.472 grad(E)=0.407 E(BOND)=576.793 E(ANGL)=236.259 | | E(DIHE)=2215.082 E(IMPR)=78.247 E(VDW )=1506.206 E(ELEC)=-22463.057 | | E(HARM)=0.000 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=25.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17818.830 grad(E)=0.543 E(BOND)=576.831 E(ANGL)=236.147 | | E(DIHE)=2215.121 E(IMPR)=78.357 E(VDW )=1506.529 E(ELEC)=-22463.947 | | E(HARM)=0.000 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=25.135 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17818.834 grad(E)=0.489 E(BOND)=576.817 E(ANGL)=236.152 | | E(DIHE)=2215.117 E(IMPR)=78.325 E(VDW )=1506.497 E(ELEC)=-22463.861 | | E(HARM)=0.000 E(CDIH)=6.990 E(NCS )=0.000 E(NOE )=25.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17819.125 grad(E)=0.512 E(BOND)=577.181 E(ANGL)=236.095 | | E(DIHE)=2215.209 E(IMPR)=78.380 E(VDW )=1506.849 E(ELEC)=-22465.068 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=25.178 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17819.137 grad(E)=0.422 E(BOND)=577.111 E(ANGL)=236.098 | | E(DIHE)=2215.193 E(IMPR)=78.332 E(VDW )=1506.791 E(ELEC)=-22464.871 | | E(HARM)=0.000 E(CDIH)=7.040 E(NCS )=0.000 E(NOE )=25.170 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17819.454 grad(E)=0.300 E(BOND)=577.336 E(ANGL)=236.079 | | E(DIHE)=2215.186 E(IMPR)=78.297 E(VDW )=1507.023 E(ELEC)=-22465.610 | | E(HARM)=0.000 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=25.198 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17819.522 grad(E)=0.410 E(BOND)=577.550 E(ANGL)=236.098 | | E(DIHE)=2215.183 E(IMPR)=78.341 E(VDW )=1507.196 E(ELEC)=-22466.149 | | E(HARM)=0.000 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=25.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17819.726 grad(E)=0.674 E(BOND)=577.687 E(ANGL)=236.018 | | E(DIHE)=2215.157 E(IMPR)=78.323 E(VDW )=1507.623 E(ELEC)=-22466.841 | | E(HARM)=0.000 E(CDIH)=7.024 E(NCS )=0.000 E(NOE )=25.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17819.775 grad(E)=0.454 E(BOND)=577.628 E(ANGL)=236.030 | | E(DIHE)=2215.165 E(IMPR)=78.251 E(VDW )=1507.491 E(ELEC)=-22466.630 | | E(HARM)=0.000 E(CDIH)=7.029 E(NCS )=0.000 E(NOE )=25.262 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17820.089 grad(E)=0.335 E(BOND)=577.622 E(ANGL)=235.885 | | E(DIHE)=2215.184 E(IMPR)=78.058 E(VDW )=1507.733 E(ELEC)=-22466.917 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=25.313 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17820.110 grad(E)=0.417 E(BOND)=577.641 E(ANGL)=235.852 | | E(DIHE)=2215.191 E(IMPR)=78.037 E(VDW )=1507.814 E(ELEC)=-22467.010 | | E(HARM)=0.000 E(CDIH)=7.036 E(NCS )=0.000 E(NOE )=25.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17820.384 grad(E)=0.461 E(BOND)=577.844 E(ANGL)=235.741 | | E(DIHE)=2215.246 E(IMPR)=77.922 E(VDW )=1508.046 E(ELEC)=-22467.614 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=25.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17820.384 grad(E)=0.446 E(BOND)=577.835 E(ANGL)=235.744 | | E(DIHE)=2215.244 E(IMPR)=77.919 E(VDW )=1508.038 E(ELEC)=-22467.594 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=25.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17820.733 grad(E)=0.297 E(BOND)=578.213 E(ANGL)=235.774 | | E(DIHE)=2215.310 E(IMPR)=77.875 E(VDW )=1508.207 E(ELEC)=-22468.574 | | E(HARM)=0.000 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=25.424 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17820.761 grad(E)=0.366 E(BOND)=578.386 E(ANGL)=235.804 | | E(DIHE)=2215.336 E(IMPR)=77.903 E(VDW )=1508.273 E(ELEC)=-22468.942 | | E(HARM)=0.000 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=25.440 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17821.091 grad(E)=0.300 E(BOND)=578.377 E(ANGL)=235.897 | | E(DIHE)=2215.318 E(IMPR)=77.897 E(VDW )=1508.410 E(ELEC)=-22469.453 | | E(HARM)=0.000 E(CDIH)=6.994 E(NCS )=0.000 E(NOE )=25.469 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17821.124 grad(E)=0.395 E(BOND)=578.409 E(ANGL)=235.959 | | E(DIHE)=2215.312 E(IMPR)=77.938 E(VDW )=1508.471 E(ELEC)=-22469.670 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=25.481 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17821.296 grad(E)=0.658 E(BOND)=577.956 E(ANGL)=235.690 | | E(DIHE)=2215.353 E(IMPR)=78.024 E(VDW )=1508.633 E(ELEC)=-22469.453 | | E(HARM)=0.000 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=25.490 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17821.361 grad(E)=0.409 E(BOND)=578.089 E(ANGL)=235.768 | | E(DIHE)=2215.338 E(IMPR)=77.911 E(VDW )=1508.575 E(ELEC)=-22469.529 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=25.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17821.645 grad(E)=0.330 E(BOND)=577.752 E(ANGL)=235.523 | | E(DIHE)=2215.419 E(IMPR)=77.828 E(VDW )=1508.648 E(ELEC)=-22469.337 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=25.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17821.656 grad(E)=0.393 E(BOND)=577.685 E(ANGL)=235.473 | | E(DIHE)=2215.439 E(IMPR)=77.837 E(VDW )=1508.666 E(ELEC)=-22469.290 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.704 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.254 E(NOE)= 3.232 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (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 2 ========== set-i-atoms 5 GLY HA2 set-j-atoms 6 GLU HN R= 3.412 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.112 E(NOE)= 0.625 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.761 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.181 E(NOE)= 1.639 ========== spectrum 1 restraint 40 ========== set-i-atoms 30 GLU HA set-j-atoms 31 TYR HN R= 3.327 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.117 E(NOE)= 0.684 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.120 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.140 E(NOE)= 0.981 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.736 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.126 E(NOE)= 0.790 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.594 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.144 E(NOE)= 1.040 ========== spectrum 1 restraint 148 ========== set-i-atoms 11 LYS HE1 11 LYS HE2 set-j-atoms 22 LEU HG R= 6.496 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.116 E(NOE)= 0.672 ========== spectrum 1 restraint 363 ========== set-i-atoms 42 LEU HG set-j-atoms 52 VAL HG11 52 VAL HG12 52 VAL HG13 R= 5.595 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.125 E(NOE)= 0.785 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.114 E(NOE)= 0.645 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.487 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.137 E(NOE)= 0.939 ========== spectrum 1 restraint 594 ========== set-i-atoms 75 ASN HA set-j-atoms 76 LEU HN R= 3.402 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.102 E(NOE)= 0.525 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.408 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.178 E(NOE)= 1.580 ========== spectrum 1 restraint 628 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.738 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.158 E(NOE)= 1.242 ========== spectrum 1 restraint 629 ========== set-i-atoms 77 GLU HB1 set-j-atoms 78 ASP HN R= 3.698 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.118 E(NOE)= 0.701 ========== spectrum 1 restraint 650 ========== set-i-atoms 89 ASP HB2 set-j-atoms 91 THR HN R= 4.395 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.165 E(NOE)= 1.366 ========== spectrum 1 restraint 729 ========== set-i-atoms 76 LEU HN set-j-atoms 76 LEU HG R= 4.546 NOE= 0.00 (- 0.00/+ 4.42) Delta= -0.126 E(NOE)= 0.797 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.704 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.254 E(NOE)= 3.232 ========== spectrum 1 restraint 800 ========== set-i-atoms 67 TRP HB2 set-j-atoms 67 TRP HD1 R= 3.716 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.106 E(NOE)= 0.560 ========== spectrum 1 restraint 903 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.517 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.137 E(NOE)= 0.938 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 19 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 19 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 19.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.202522E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 ======================================== 76 LEU N 76 LEU CA 76 LEU C 77 GLU N Dihedral= 55.384 Energy= 0.012 C= 1.000 Equil= 28.000 Delta= -6.384 Range= 21.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 1 RMS deviation= 0.907 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.906716 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 56 C | 57 N ) 1.271 1.329 -0.058 0.834 250.000 ( 76 C | 77 N ) 1.279 1.329 -0.050 0.631 250.000 ( 83 C | 84 N ) 1.274 1.329 -0.055 0.763 250.000 ( 95 CA | 95 CB ) 1.600 1.540 0.060 0.911 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188503E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 N | 11 CA | 11 C ) 105.983 111.140 -5.156 2.025 250.000 ( 40 N | 40 CA | 40 C ) 105.828 111.140 -5.312 2.148 250.000 ( 68 CB | 68 CA | 68 C ) 115.940 110.109 5.831 2.589 250.000 ( 76 HN | 76 N | 76 CA ) 125.583 119.237 6.346 0.613 50.000 ( 76 N | 76 CA | 76 HA ) 101.328 108.051 -6.723 0.688 50.000 ( 76 HA | 76 CA | 76 C ) 102.111 108.991 -6.880 0.721 50.000 ( 75 C | 76 N | 76 HN ) 112.643 119.249 -6.606 0.665 50.000 ( 78 HN | 78 N | 78 CA ) 125.405 119.237 6.168 0.579 50.000 ( 77 C | 78 N | 78 HN ) 111.914 119.249 -7.335 0.819 50.000 ( 85 N | 85 CA | 85 C ) 105.920 111.140 -5.220 2.075 250.000 ( 89 HB2 | 89 CB | 89 CG ) 114.075 108.588 5.487 0.459 50.000 ( 95 CB | 95 CA | 95 C ) 114.226 109.075 5.151 2.021 250.000 ( 97 N | 97 CA | 97 C ) 105.123 111.140 -6.016 2.756 250.000 ( 99 CD2 | 99 NE2 | 99 HE2 ) 120.094 125.505 -5.411 0.446 50.000 ( 100 N | 100 CA | 100 C ) 104.338 111.140 -6.802 3.524 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 15 RMS deviation= 1.086 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08571 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 15.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 172.156 180.000 7.844 1.874 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -172.672 180.000 -7.328 1.636 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) -174.392 180.000 -5.608 0.958 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.453 180.000 5.547 0.937 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 172.693 180.000 7.307 1.626 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.463 180.000 5.537 0.934 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -170.500 180.000 -9.500 2.749 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.653 180.000 6.347 1.227 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) -173.868 180.000 -6.132 1.145 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -174.183 180.000 -5.817 1.031 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 170.700 180.000 9.300 2.634 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -171.633 180.000 -8.367 2.133 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -172.383 180.000 -7.617 1.767 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 169.883 180.000 10.117 3.118 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 173.560 180.000 6.440 1.263 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -172.522 180.000 -7.478 1.704 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -171.525 180.000 -8.475 2.188 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 173.579 180.000 6.421 1.256 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) -171.650 180.000 -8.350 2.124 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) 173.623 180.000 6.377 1.239 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 172.932 180.000 7.068 1.522 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -172.418 180.000 -7.582 1.751 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 170.665 180.000 9.335 2.655 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 173.693 180.000 6.307 1.212 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) -173.188 180.000 -6.812 1.414 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 25 RMS deviation= 1.531 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.53074 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 25.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3237 atoms have been selected out of 4914 SELRPN: 3237 atoms have been selected out of 4914 SELRPN: 3237 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4914 SELRPN: 1677 atoms have been selected out of 4914 SELRPN: 1677 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4914 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9711 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18019.866 grad(E)=2.678 E(BOND)=577.685 E(ANGL)=111.797 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1508.666 E(ELEC)=-22469.290 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 2 ------ stepsize= 0.4482 ----------------------- | Etotal =16547.879 grad(E)=139.944 E(BOND)=12914.653 E(ANGL)=21884.842 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=2406.452 E(ELEC)=-22909.345 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-18019.936 grad(E)=2.680 E(BOND)=578.025 E(ANGL)=112.210 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1508.656 E(ELEC)=-22470.104 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-18020.056 grad(E)=2.679 E(BOND)=577.747 E(ANGL)=112.107 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1508.589 E(ELEC)=-22469.775 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 5 ------ stepsize= 0.0008 ----------------------- | Etotal =-18020.166 grad(E)=2.685 E(BOND)=577.227 E(ANGL)=111.914 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1508.451 E(ELEC)=-22469.035 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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 =-18020.553 grad(E)=2.681 E(BOND)=576.738 E(ANGL)=111.850 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1508.303 E(ELEC)=-22468.720 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-18020.884 grad(E)=2.681 E(BOND)=575.994 E(ANGL)=111.770 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1508.116 E(ELEC)=-22468.041 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 8 ------ stepsize= 0.0019 ----------------------- | Etotal =-18020.645 grad(E)=2.744 E(BOND)=581.932 E(ANGL)=114.712 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1508.152 E(ELEC)=-22476.717 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 9 ------ stepsize= 0.0008 ----------------------- | Etotal =-18021.047 grad(E)=2.684 E(BOND)=578.199 E(ANGL)=112.780 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1508.116 E(ELEC)=-22471.419 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-18021.197 grad(E)=2.679 E(BOND)=578.134 E(ANGL)=111.723 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1508.000 E(ELEC)=-22470.330 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-18021.198 grad(E)=2.678 E(BOND)=578.132 E(ANGL)=111.801 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1508.008 E(ELEC)=-22470.416 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-18021.280 grad(E)=2.678 E(BOND)=578.023 E(ANGL)=111.730 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1507.927 E(ELEC)=-22470.236 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 13 ------ stepsize= 0.0041 ----------------------- | Etotal =-18021.734 grad(E)=2.686 E(BOND)=577.197 E(ANGL)=111.136 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1507.256 E(ELEC)=-22468.600 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 14 ------ stepsize= 0.0017 ----------------------- | Etotal =-18021.774 grad(E)=2.693 E(BOND)=576.947 E(ANGL)=110.921 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1507.015 E(ELEC)=-22467.933 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 15 ------ stepsize= 0.0008 ----------------------- | Etotal =-18021.743 grad(E)=2.729 E(BOND)=581.036 E(ANGL)=114.759 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1506.381 E(ELEC)=-22475.196 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-18022.055 grad(E)=2.684 E(BOND)=578.860 E(ANGL)=112.612 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1506.676 E(ELEC)=-22471.480 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-18022.203 grad(E)=2.677 E(BOND)=577.659 E(ANGL)=111.948 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1506.450 E(ELEC)=-22469.537 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-18022.206 grad(E)=2.677 E(BOND)=577.454 E(ANGL)=111.830 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1506.410 E(ELEC)=-22469.177 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-18022.263 grad(E)=2.677 E(BOND)=577.337 E(ANGL)=111.813 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1506.332 E(ELEC)=-22469.021 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 20 ------ stepsize= 0.0035 ----------------------- | Etotal =-18022.456 grad(E)=2.690 E(BOND)=576.597 E(ANGL)=111.760 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1505.782 E(ELEC)=-22467.872 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-18022.764 grad(E)=2.683 E(BOND)=576.957 E(ANGL)=112.385 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1505.170 E(ELEC)=-22468.553 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-18022.782 grad(E)=2.687 E(BOND)=577.092 E(ANGL)=112.616 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1504.992 E(ELEC)=-22468.759 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-18023.013 grad(E)=2.681 E(BOND)=576.349 E(ANGL)=111.694 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1504.464 E(ELEC)=-22466.796 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-18023.015 grad(E)=2.680 E(BOND)=576.400 E(ANGL)=111.767 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1504.508 E(ELEC)=-22466.967 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-18023.151 grad(E)=2.677 E(BOND)=577.136 E(ANGL)=111.824 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1504.391 E(ELEC)=-22467.778 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-18023.191 grad(E)=2.678 E(BOND)=577.874 E(ANGL)=111.890 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1504.288 E(ELEC)=-22468.520 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 27 ------ stepsize= 0.0010 ----------------------- | Etotal =-18023.249 grad(E)=2.685 E(BOND)=578.105 E(ANGL)=111.971 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1504.167 E(ELEC)=-22468.768 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 28 ------ stepsize= -0.0003 ----------------------- | Etotal =-18023.257 grad(E)=2.681 E(BOND)=578.039 E(ANGL)=111.934 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1504.198 E(ELEC)=-22468.704 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-18023.374 grad(E)=2.679 E(BOND)=577.999 E(ANGL)=111.892 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1504.119 E(ELEC)=-22468.660 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 30 ------ stepsize= 0.0012 ----------------------- | Etotal =-18023.570 grad(E)=2.685 E(BOND)=578.000 E(ANGL)=111.781 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1503.852 E(ELEC)=-22468.480 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 31 ------ stepsize= 0.0009 ----------------------- | Etotal =-18023.918 grad(E)=2.677 E(BOND)=577.479 E(ANGL)=111.964 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1503.780 E(ELEC)=-22468.416 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-18023.922 grad(E)=2.677 E(BOND)=577.441 E(ANGL)=111.990 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1503.777 E(ELEC)=-22468.407 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-18023.890 grad(E)=2.691 E(BOND)=576.919 E(ANGL)=111.645 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1503.653 E(ELEC)=-22467.385 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-18023.953 grad(E)=2.677 E(BOND)=577.218 E(ANGL)=111.811 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1503.725 E(ELEC)=-22467.984 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-18024.014 grad(E)=2.677 E(BOND)=577.248 E(ANGL)=111.792 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1503.659 E(ELEC)=-22467.989 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 36 ------ stepsize= 0.0035 ----------------------- | Etotal =-18024.361 grad(E)=2.680 E(BOND)=577.645 E(ANGL)=111.646 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1503.094 E(ELEC)=-22468.022 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 37 ------ stepsize= 0.0017 ----------------------- | Etotal =-18024.402 grad(E)=2.685 E(BOND)=577.917 E(ANGL)=111.591 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1502.841 E(ELEC)=-22468.028 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 38 ------ stepsize= 0.0012 ----------------------- | Etotal =-18024.446 grad(E)=2.698 E(BOND)=578.807 E(ANGL)=112.514 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1502.284 E(ELEC)=-22469.328 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 39 ------ stepsize= -0.0006 ----------------------- | Etotal =-18024.638 grad(E)=2.680 E(BOND)=578.252 E(ANGL)=112.025 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1502.530 E(ELEC)=-22468.722 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-18024.708 grad(E)=2.683 E(BOND)=577.302 E(ANGL)=111.722 | | E(DIHE)=2215.439 E(IMPR)=3.305 E(VDW )=1502.461 E(ELEC)=-22467.470 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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 | ------------------------------------------------------------------------------- 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 4914 X-PLOR> vector do (refx=x) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4914 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4914 SELRPN: 0 atoms have been selected out of 4914 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14742 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12634 exclusions, 4287 interactions(1-4) and 8347 GB exclusions NBONDS: found 678955 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 =-19797.059 grad(E)=2.444 E(BOND)=577.302 E(ANGL)=111.722 | | E(DIHE)=443.088 E(IMPR)=3.305 E(VDW )=1502.461 E(ELEC)=-22467.470 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=25.470 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-19806.151 grad(E)=2.048 E(BOND)=573.255 E(ANGL)=112.802 | | E(DIHE)=443.199 E(IMPR)=3.419 E(VDW )=1500.748 E(ELEC)=-22470.866 | | E(HARM)=0.011 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=25.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-19825.064 grad(E)=2.406 E(BOND)=568.292 E(ANGL)=123.690 | | E(DIHE)=443.784 E(IMPR)=4.103 E(VDW )=1493.329 E(ELEC)=-22486.315 | | E(HARM)=0.333 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=24.670 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-19849.816 grad(E)=2.136 E(BOND)=561.102 E(ANGL)=138.264 | | E(DIHE)=444.241 E(IMPR)=6.036 E(VDW )=1484.014 E(ELEC)=-22509.609 | | E(HARM)=1.467 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=21.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= -0.0001 ----------------------- | Etotal =-19850.052 grad(E)=1.927 E(BOND)=560.029 E(ANGL)=136.473 | | E(DIHE)=444.193 E(IMPR)=5.826 E(VDW )=1484.777 E(ELEC)=-22507.546 | | E(HARM)=1.326 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=21.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19872.955 grad(E)=1.503 E(BOND)=556.423 E(ANGL)=141.363 | | E(DIHE)=444.770 E(IMPR)=7.989 E(VDW )=1474.695 E(ELEC)=-22522.310 | | E(HARM)=2.503 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=19.475 | | 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= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-19879.247 grad(E)=2.234 E(BOND)=560.296 E(ANGL)=149.543 | | E(DIHE)=445.362 E(IMPR)=10.406 E(VDW )=1466.815 E(ELEC)=-22535.155 | | E(HARM)=4.025 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=17.721 | | 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= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-19887.281 grad(E)=3.043 E(BOND)=569.396 E(ANGL)=164.773 | | E(DIHE)=446.738 E(IMPR)=17.796 E(VDW )=1449.336 E(ELEC)=-22563.060 | | E(HARM)=9.033 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=15.048 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-19896.336 grad(E)=1.531 E(BOND)=557.377 E(ANGL)=155.965 | | E(DIHE)=446.107 E(IMPR)=14.376 E(VDW )=1456.160 E(ELEC)=-22551.360 | | E(HARM)=6.612 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=16.076 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-19907.980 grad(E)=1.146 E(BOND)=556.665 E(ANGL)=153.878 | | E(DIHE)=446.458 E(IMPR)=16.269 E(VDW )=1451.931 E(ELEC)=-22558.645 | | E(HARM)=7.915 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=15.176 | | 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= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-19911.009 grad(E)=1.636 E(BOND)=559.786 E(ANGL)=154.022 | | E(DIHE)=446.775 E(IMPR)=17.993 E(VDW )=1448.655 E(ELEC)=-22564.742 | | E(HARM)=9.196 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=14.485 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-19919.041 grad(E)=2.036 E(BOND)=561.447 E(ANGL)=155.789 | | E(DIHE)=447.483 E(IMPR)=21.793 E(VDW )=1444.827 E(ELEC)=-22579.104 | | E(HARM)=12.443 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=13.291 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-19921.115 grad(E)=1.313 E(BOND)=558.116 E(ANGL)=154.001 | | E(DIHE)=447.251 E(IMPR)=20.539 E(VDW )=1445.895 E(ELEC)=-22574.612 | | E(HARM)=11.325 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=13.633 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-19930.184 grad(E)=1.003 E(BOND)=556.373 E(ANGL)=153.676 | | E(DIHE)=447.587 E(IMPR)=21.859 E(VDW )=1445.494 E(ELEC)=-22583.749 | | E(HARM)=12.848 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=13.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19931.914 grad(E)=1.407 E(BOND)=557.683 E(ANGL)=154.534 | | E(DIHE)=447.826 E(IMPR)=22.799 E(VDW )=1445.374 E(ELEC)=-22589.806 | | E(HARM)=13.988 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=13.045 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19939.296 grad(E)=1.551 E(BOND)=557.073 E(ANGL)=156.352 | | E(DIHE)=448.224 E(IMPR)=24.841 E(VDW )=1446.163 E(ELEC)=-22604.031 | | E(HARM)=17.222 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=12.484 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-19940.105 grad(E)=1.125 E(BOND)=555.403 E(ANGL)=155.384 | | E(DIHE)=448.120 E(IMPR)=24.321 E(VDW )=1445.899 E(ELEC)=-22600.622 | | E(HARM)=16.378 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=12.605 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-19947.544 grad(E)=0.856 E(BOND)=553.527 E(ANGL)=154.799 | | E(DIHE)=448.351 E(IMPR)=25.151 E(VDW )=1446.161 E(ELEC)=-22608.304 | | E(HARM)=18.125 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=12.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-19949.254 grad(E)=1.236 E(BOND)=554.477 E(ANGL)=155.340 | | E(DIHE)=448.542 E(IMPR)=25.849 E(VDW )=1446.492 E(ELEC)=-22614.144 | | E(HARM)=19.599 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=12.299 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19954.570 grad(E)=1.655 E(BOND)=557.494 E(ANGL)=158.317 | | E(DIHE)=449.073 E(IMPR)=27.449 E(VDW )=1444.713 E(ELEC)=-22629.879 | | E(HARM)=23.503 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=12.039 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-19955.716 grad(E)=1.104 E(BOND)=554.793 E(ANGL)=156.805 | | E(DIHE)=448.907 E(IMPR)=26.942 E(VDW )=1445.172 E(ELEC)=-22625.218 | | E(HARM)=22.266 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=12.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-19962.450 grad(E)=0.841 E(BOND)=552.740 E(ANGL)=158.151 | | E(DIHE)=449.054 E(IMPR)=27.636 E(VDW )=1442.316 E(ELEC)=-22630.869 | | E(HARM)=24.580 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=11.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-19963.170 grad(E)=1.111 E(BOND)=553.092 E(ANGL)=159.410 | | E(DIHE)=449.129 E(IMPR)=27.981 E(VDW )=1441.103 E(ELEC)=-22633.424 | | E(HARM)=25.719 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=11.777 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-19968.949 grad(E)=1.285 E(BOND)=552.743 E(ANGL)=162.804 | | E(DIHE)=449.492 E(IMPR)=28.949 E(VDW )=1436.293 E(ELEC)=-22642.227 | | E(HARM)=29.457 E(CDIH)=2.025 E(NCS )=0.000 E(NOE )=11.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-19969.252 grad(E)=1.033 E(BOND)=551.951 E(ANGL)=161.833 | | E(DIHE)=449.421 E(IMPR)=28.758 E(VDW )=1437.133 E(ELEC)=-22640.620 | | E(HARM)=28.728 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=11.555 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-19974.435 grad(E)=0.978 E(BOND)=551.257 E(ANGL)=164.167 | | E(DIHE)=449.618 E(IMPR)=29.506 E(VDW )=1433.648 E(ELEC)=-22647.418 | | E(HARM)=31.601 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=11.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-19974.436 grad(E)=0.962 E(BOND)=551.217 E(ANGL)=164.105 | | E(DIHE)=449.615 E(IMPR)=29.493 E(VDW )=1433.702 E(ELEC)=-22647.307 | | E(HARM)=31.551 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=11.358 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-19979.011 grad(E)=0.818 E(BOND)=550.258 E(ANGL)=166.908 | | E(DIHE)=449.919 E(IMPR)=30.117 E(VDW )=1431.264 E(ELEC)=-22654.383 | | E(HARM)=34.154 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=11.048 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-19979.013 grad(E)=0.832 E(BOND)=550.293 E(ANGL)=166.981 | | E(DIHE)=449.925 E(IMPR)=30.129 E(VDW )=1431.221 E(ELEC)=-22654.514 | | E(HARM)=34.205 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=11.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19982.715 grad(E)=0.813 E(BOND)=550.655 E(ANGL)=168.829 | | E(DIHE)=450.327 E(IMPR)=30.606 E(VDW )=1429.580 E(ELEC)=-22661.424 | | E(HARM)=36.169 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=10.746 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-19982.738 grad(E)=0.880 E(BOND)=550.864 E(ANGL)=169.058 | | E(DIHE)=450.362 E(IMPR)=30.650 E(VDW )=1429.449 E(ELEC)=-22662.009 | | E(HARM)=36.344 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=10.724 | | 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= 0.0007 ----------------------- | Etotal =-19986.368 grad(E)=0.795 E(BOND)=550.637 E(ANGL)=170.066 | | E(DIHE)=450.807 E(IMPR)=31.187 E(VDW )=1428.105 E(ELEC)=-22668.307 | | E(HARM)=38.544 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=10.394 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-19986.370 grad(E)=0.775 E(BOND)=550.585 E(ANGL)=170.017 | | E(DIHE)=450.795 E(IMPR)=31.172 E(VDW )=1428.137 E(ELEC)=-22668.145 | | E(HARM)=38.485 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=10.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-19989.738 grad(E)=0.684 E(BOND)=550.636 E(ANGL)=170.221 | | E(DIHE)=451.134 E(IMPR)=31.564 E(VDW )=1427.205 E(ELEC)=-22672.724 | | E(HARM)=40.031 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=10.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-19989.889 grad(E)=0.829 E(BOND)=551.051 E(ANGL)=170.455 | | E(DIHE)=451.225 E(IMPR)=31.678 E(VDW )=1426.984 E(ELEC)=-22673.914 | | E(HARM)=40.455 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=10.153 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-19992.809 grad(E)=0.861 E(BOND)=551.289 E(ANGL)=171.165 | | E(DIHE)=451.688 E(IMPR)=32.314 E(VDW )=1425.648 E(ELEC)=-22679.774 | | E(HARM)=42.524 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=9.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-19992.904 grad(E)=0.720 E(BOND)=550.892 E(ANGL)=170.939 | | E(DIHE)=451.616 E(IMPR)=32.211 E(VDW )=1425.835 E(ELEC)=-22678.888 | | E(HARM)=42.196 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=9.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-19995.648 grad(E)=0.587 E(BOND)=549.442 E(ANGL)=171.225 | | E(DIHE)=451.868 E(IMPR)=32.587 E(VDW )=1425.455 E(ELEC)=-22681.606 | | E(HARM)=43.466 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=9.886 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-19995.776 grad(E)=0.716 E(BOND)=549.438 E(ANGL)=171.447 | | E(DIHE)=451.938 E(IMPR)=32.695 E(VDW )=1425.370 E(ELEC)=-22682.335 | | E(HARM)=43.823 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=9.863 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0008 ----------------------- | Etotal =-19998.003 grad(E)=0.830 E(BOND)=549.096 E(ANGL)=172.266 | | E(DIHE)=452.354 E(IMPR)=33.223 E(VDW )=1424.345 E(ELEC)=-22686.650 | | E(HARM)=45.335 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=9.881 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20043.339 grad(E)=0.870 E(BOND)=549.096 E(ANGL)=172.266 | | E(DIHE)=452.354 E(IMPR)=33.223 E(VDW )=1424.345 E(ELEC)=-22686.650 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=9.881 | | 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= 2 ------ stepsize= 0.0009 ----------------------- | Etotal =-20040.386 grad(E)=2.017 E(BOND)=553.630 E(ANGL)=173.978 | | E(DIHE)=452.290 E(IMPR)=33.887 E(VDW )=1423.166 E(ELEC)=-22689.352 | | E(HARM)=0.066 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=9.868 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-20045.239 grad(E)=0.580 E(BOND)=548.615 E(ANGL)=172.431 | | E(DIHE)=452.326 E(IMPR)=33.469 E(VDW )=1423.881 E(ELEC)=-22687.677 | | E(HARM)=0.009 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=9.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20046.584 grad(E)=0.429 E(BOND)=548.601 E(ANGL)=172.547 | | E(DIHE)=452.397 E(IMPR)=33.791 E(VDW )=1423.490 E(ELEC)=-22689.209 | | E(HARM)=0.025 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=9.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-20047.300 grad(E)=0.629 E(BOND)=549.310 E(ANGL)=173.045 | | E(DIHE)=452.501 E(IMPR)=34.258 E(VDW )=1422.951 E(ELEC)=-22691.395 | | E(HARM)=0.068 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=9.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-20049.691 grad(E)=0.625 E(BOND)=549.300 E(ANGL)=174.919 | | E(DIHE)=452.639 E(IMPR)=35.398 E(VDW )=1421.537 E(ELEC)=-22695.498 | | E(HARM)=0.210 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=9.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20049.758 grad(E)=0.738 E(BOND)=549.546 E(ANGL)=175.404 | | E(DIHE)=452.668 E(IMPR)=35.631 E(VDW )=1421.267 E(ELEC)=-22696.314 | | E(HARM)=0.251 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=9.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-20052.637 grad(E)=0.625 E(BOND)=549.021 E(ANGL)=178.785 | | E(DIHE)=453.037 E(IMPR)=37.245 E(VDW )=1419.432 E(ELEC)=-22702.689 | | E(HARM)=0.591 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=9.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-20052.713 grad(E)=0.733 E(BOND)=549.137 E(ANGL)=179.552 | | E(DIHE)=453.109 E(IMPR)=37.561 E(VDW )=1419.104 E(ELEC)=-22703.897 | | E(HARM)=0.677 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=9.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-20055.646 grad(E)=0.706 E(BOND)=548.681 E(ANGL)=183.866 | | E(DIHE)=453.516 E(IMPR)=39.634 E(VDW )=1416.992 E(ELEC)=-22711.224 | | E(HARM)=1.363 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=9.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-20055.647 grad(E)=0.718 E(BOND)=548.702 E(ANGL)=183.958 | | E(DIHE)=453.523 E(IMPR)=39.674 E(VDW )=1416.955 E(ELEC)=-22711.362 | | E(HARM)=1.379 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=9.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-20058.096 grad(E)=0.759 E(BOND)=548.394 E(ANGL)=187.017 | | E(DIHE)=453.984 E(IMPR)=41.744 E(VDW )=1414.999 E(ELEC)=-22717.985 | | E(HARM)=2.333 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=9.767 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-20058.142 grad(E)=0.663 E(BOND)=548.210 E(ANGL)=186.589 | | E(DIHE)=453.929 E(IMPR)=41.492 E(VDW )=1415.219 E(ELEC)=-22717.197 | | E(HARM)=2.203 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=9.778 | | 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= 0.0007 ----------------------- | Etotal =-20060.666 grad(E)=0.581 E(BOND)=548.402 E(ANGL)=188.334 | | E(DIHE)=454.317 E(IMPR)=42.889 E(VDW )=1414.173 E(ELEC)=-22723.137 | | E(HARM)=3.058 E(CDIH)=1.674 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-20060.755 grad(E)=0.696 E(BOND)=548.746 E(ANGL)=188.837 | | E(DIHE)=454.407 E(IMPR)=43.213 E(VDW )=1413.952 E(ELEC)=-22724.487 | | E(HARM)=3.278 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=9.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-20063.081 grad(E)=0.768 E(BOND)=548.833 E(ANGL)=189.541 | | E(DIHE)=454.874 E(IMPR)=44.577 E(VDW )=1413.426 E(ELEC)=-22730.171 | | E(HARM)=4.551 E(CDIH)=1.938 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-20063.111 grad(E)=0.686 E(BOND)=548.674 E(ANGL)=189.412 | | E(DIHE)=454.826 E(IMPR)=44.437 E(VDW )=1413.471 E(ELEC)=-22729.597 | | E(HARM)=4.410 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=9.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-20065.777 grad(E)=0.603 E(BOND)=548.602 E(ANGL)=190.377 | | E(DIHE)=455.170 E(IMPR)=45.309 E(VDW )=1413.279 E(ELEC)=-22734.925 | | E(HARM)=5.647 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=9.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-20065.857 grad(E)=0.708 E(BOND)=548.830 E(ANGL)=190.684 | | E(DIHE)=455.242 E(IMPR)=45.492 E(VDW )=1413.255 E(ELEC)=-22736.009 | | E(HARM)=5.924 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=9.073 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-20068.510 grad(E)=0.776 E(BOND)=549.218 E(ANGL)=191.694 | | E(DIHE)=455.656 E(IMPR)=46.330 E(VDW )=1413.017 E(ELEC)=-22742.893 | | E(HARM)=7.624 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=8.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-20068.514 grad(E)=0.750 E(BOND)=549.148 E(ANGL)=191.640 | | E(DIHE)=455.641 E(IMPR)=46.301 E(VDW )=1413.022 E(ELEC)=-22742.661 | | E(HARM)=7.562 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=8.942 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-20071.524 grad(E)=0.674 E(BOND)=548.538 E(ANGL)=192.398 | | E(DIHE)=455.862 E(IMPR)=46.918 E(VDW )=1412.768 E(ELEC)=-22748.177 | | E(HARM)=9.428 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=8.801 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-20071.581 grad(E)=0.770 E(BOND)=548.688 E(ANGL)=192.610 | | E(DIHE)=455.899 E(IMPR)=47.022 E(VDW )=1412.742 E(ELEC)=-22749.049 | | E(HARM)=9.750 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=8.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-20074.651 grad(E)=0.736 E(BOND)=549.096 E(ANGL)=193.564 | | E(DIHE)=456.277 E(IMPR)=47.520 E(VDW )=1411.630 E(ELEC)=-22755.484 | | E(HARM)=12.231 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=8.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-20074.651 grad(E)=0.737 E(BOND)=549.099 E(ANGL)=193.566 | | E(DIHE)=456.277 E(IMPR)=47.520 E(VDW )=1411.629 E(ELEC)=-22755.491 | | E(HARM)=12.234 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=8.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-20077.051 grad(E)=0.734 E(BOND)=549.361 E(ANGL)=194.728 | | E(DIHE)=456.593 E(IMPR)=47.965 E(VDW )=1409.659 E(ELEC)=-22760.715 | | E(HARM)=14.732 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=8.835 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-20077.103 grad(E)=0.635 E(BOND)=549.106 E(ANGL)=194.505 | | E(DIHE)=456.552 E(IMPR)=47.904 E(VDW )=1409.899 E(ELEC)=-22760.047 | | E(HARM)=14.395 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=8.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-20079.025 grad(E)=0.482 E(BOND)=548.510 E(ANGL)=195.561 | | E(DIHE)=456.898 E(IMPR)=48.090 E(VDW )=1408.469 E(ELEC)=-22763.009 | | E(HARM)=16.053 E(CDIH)=1.530 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-20079.036 grad(E)=0.516 E(BOND)=548.552 E(ANGL)=195.684 | | E(DIHE)=456.927 E(IMPR)=48.107 E(VDW )=1408.355 E(ELEC)=-22763.256 | | E(HARM)=16.197 E(CDIH)=1.517 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-20080.230 grad(E)=0.549 E(BOND)=548.177 E(ANGL)=196.841 | | E(DIHE)=457.142 E(IMPR)=48.265 E(VDW )=1407.015 E(ELEC)=-22765.729 | | E(HARM)=17.345 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=8.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-20080.234 grad(E)=0.521 E(BOND)=548.157 E(ANGL)=196.764 | | E(DIHE)=457.131 E(IMPR)=48.256 E(VDW )=1407.083 E(ELEC)=-22765.600 | | E(HARM)=17.284 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=8.930 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-20081.481 grad(E)=0.453 E(BOND)=547.453 E(ANGL)=198.866 | | E(DIHE)=457.386 E(IMPR)=48.395 E(VDW )=1406.026 E(ELEC)=-22768.710 | | E(HARM)=18.366 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=9.027 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-20081.483 grad(E)=0.470 E(BOND)=547.450 E(ANGL)=198.976 | | E(DIHE)=457.398 E(IMPR)=48.402 E(VDW )=1405.980 E(ELEC)=-22768.851 | | E(HARM)=18.416 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=9.032 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-20082.507 grad(E)=0.465 E(BOND)=547.434 E(ANGL)=199.980 | | E(DIHE)=457.642 E(IMPR)=48.557 E(VDW )=1405.590 E(ELEC)=-22771.510 | | E(HARM)=19.242 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=9.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-20082.509 grad(E)=0.485 E(BOND)=547.464 E(ANGL)=200.042 | | E(DIHE)=457.654 E(IMPR)=48.566 E(VDW )=1405.572 E(ELEC)=-22771.644 | | E(HARM)=19.285 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=9.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-20083.603 grad(E)=0.456 E(BOND)=547.347 E(ANGL)=200.370 | | E(DIHE)=457.936 E(IMPR)=48.889 E(VDW )=1405.214 E(ELEC)=-22774.228 | | E(HARM)=20.154 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=9.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-20083.608 grad(E)=0.483 E(BOND)=547.383 E(ANGL)=200.412 | | E(DIHE)=457.957 E(IMPR)=48.913 E(VDW )=1405.191 E(ELEC)=-22774.416 | | E(HARM)=20.220 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=9.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-20084.591 grad(E)=0.500 E(BOND)=547.834 E(ANGL)=200.525 | | E(DIHE)=458.296 E(IMPR)=49.415 E(VDW )=1404.916 E(ELEC)=-22777.266 | | E(HARM)=21.143 E(CDIH)=1.508 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-20084.600 grad(E)=0.462 E(BOND)=547.744 E(ANGL)=200.494 | | E(DIHE)=458.267 E(IMPR)=49.372 E(VDW )=1404.936 E(ELEC)=-22777.027 | | E(HARM)=21.063 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=9.037 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-20085.327 grad(E)=0.456 E(BOND)=548.491 E(ANGL)=198.913 | | E(DIHE)=458.549 E(IMPR)=49.953 E(VDW )=1405.064 E(ELEC)=-22778.890 | | E(HARM)=21.784 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=8.943 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4914 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4914 atoms have been selected out of 4914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15652 -11.18720 18.68447 velocity [A/ps] : -0.00433 -0.00968 -0.01492 ang. mom. [amu A/ps] : -13810.67638 -38688.95588 -33265.00121 kin. ener. [Kcal/mol] : 0.09837 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15652 -11.18720 18.68447 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18640.499 E(kin)=1466.612 temperature=100.127 | | Etotal =-20107.111 grad(E)=0.474 E(BOND)=548.491 E(ANGL)=198.913 | | E(DIHE)=458.549 E(IMPR)=49.953 E(VDW )=1405.064 E(ELEC)=-22778.890 | | E(HARM)=0.000 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=8.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16913.723 E(kin)=1202.768 temperature=82.114 | | Etotal =-18116.491 grad(E)=16.697 E(BOND)=1062.833 E(ANGL)=569.911 | | E(DIHE)=472.635 E(IMPR)=80.108 E(VDW )=1390.891 E(ELEC)=-22072.471 | | E(HARM)=360.992 E(CDIH)=6.821 E(NCS )=0.000 E(NOE )=11.789 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17632.936 E(kin)=1182.400 temperature=80.723 | | Etotal =-18815.336 grad(E)=12.987 E(BOND)=836.144 E(ANGL)=451.050 | | E(DIHE)=464.498 E(IMPR)=66.662 E(VDW )=1439.784 E(ELEC)=-22384.910 | | E(HARM)=295.821 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=11.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=557.019 E(kin)=152.762 temperature=10.429 | | Etotal =486.504 grad(E)=2.508 E(BOND)=91.406 E(ANGL)=88.504 | | E(DIHE)=4.093 E(IMPR)=9.893 E(VDW )=43.750 E(ELEC)=257.905 | | E(HARM)=121.678 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=1.473 | | 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 679049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17191.507 E(kin)=1495.866 temperature=102.124 | | Etotal =-18687.373 grad(E)=15.240 E(BOND)=835.961 E(ANGL)=528.571 | | E(DIHE)=477.645 E(IMPR)=73.923 E(VDW )=1466.435 E(ELEC)=-22410.056 | | E(HARM)=323.065 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=13.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16992.642 E(kin)=1521.590 temperature=103.880 | | Etotal =-18514.232 grad(E)=14.764 E(BOND)=900.918 E(ANGL)=526.889 | | E(DIHE)=477.162 E(IMPR)=81.717 E(VDW )=1430.884 E(ELEC)=-22305.207 | | E(HARM)=355.668 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=12.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.119 E(kin)=129.780 temperature=8.860 | | Etotal =189.572 grad(E)=1.801 E(BOND)=83.779 E(ANGL)=63.379 | | E(DIHE)=1.682 E(IMPR)=4.351 E(VDW )=22.264 E(ELEC)=113.427 | | E(HARM)=23.252 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=1.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17312.789 E(kin)=1351.995 temperature=92.302 | | Etotal =-18664.784 grad(E)=13.876 E(BOND)=868.531 E(ANGL)=488.970 | | E(DIHE)=470.830 E(IMPR)=74.189 E(VDW )=1435.334 E(ELEC)=-22345.058 | | E(HARM)=325.744 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=12.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=515.844 E(kin)=221.025 temperature=15.090 | | Etotal =398.720 grad(E)=2.357 E(BOND)=93.466 E(ANGL)=85.807 | | E(DIHE)=7.063 E(IMPR)=10.727 E(VDW )=34.995 E(ELEC)=203.171 | | E(HARM)=92.566 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=1.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17100.387 E(kin)=1475.817 temperature=100.755 | | Etotal =-18576.204 grad(E)=14.150 E(BOND)=896.529 E(ANGL)=492.135 | | E(DIHE)=477.003 E(IMPR)=69.603 E(VDW )=1460.878 E(ELEC)=-22333.166 | | E(HARM)=339.932 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=16.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17150.716 E(kin)=1449.179 temperature=98.936 | | Etotal =-18599.895 grad(E)=14.369 E(BOND)=894.682 E(ANGL)=503.965 | | E(DIHE)=477.891 E(IMPR)=66.134 E(VDW )=1478.794 E(ELEC)=-22373.463 | | E(HARM)=333.801 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=13.957 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.149 E(kin)=87.182 temperature=5.952 | | Etotal =88.588 grad(E)=1.235 E(BOND)=71.258 E(ANGL)=39.398 | | E(DIHE)=0.458 E(IMPR)=2.566 E(VDW )=10.086 E(ELEC)=28.823 | | E(HARM)=9.634 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=2.262 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17258.765 E(kin)=1384.390 temperature=94.513 | | Etotal =-18643.154 grad(E)=14.040 E(BOND)=877.248 E(ANGL)=493.968 | | E(DIHE)=473.184 E(IMPR)=71.504 E(VDW )=1449.821 E(ELEC)=-22354.526 | | E(HARM)=328.430 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=12.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=428.486 E(kin)=192.874 temperature=13.168 | | Etotal =330.964 grad(E)=2.066 E(BOND)=87.570 E(ANGL)=73.999 | | E(DIHE)=6.664 E(IMPR)=9.661 E(VDW )=35.638 E(ELEC)=167.258 | | E(HARM)=75.879 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=1.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17158.566 E(kin)=1454.716 temperature=99.314 | | Etotal =-18613.282 grad(E)=14.240 E(BOND)=837.329 E(ANGL)=513.851 | | E(DIHE)=471.064 E(IMPR)=75.341 E(VDW )=1459.556 E(ELEC)=-22324.491 | | E(HARM)=336.068 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=13.662 | | 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)=-17125.653 E(kin)=1475.403 temperature=100.727 | | Etotal =-18601.055 grad(E)=14.415 E(BOND)=878.284 E(ANGL)=503.036 | | E(DIHE)=473.932 E(IMPR)=75.090 E(VDW )=1458.128 E(ELEC)=-22346.149 | | E(HARM)=338.975 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=13.689 | | 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)=19.463 E(kin)=61.119 temperature=4.173 | | Etotal =59.693 grad(E)=0.661 E(BOND)=53.176 E(ANGL)=17.096 | | E(DIHE)=1.903 E(IMPR)=1.365 E(VDW )=7.208 E(ELEC)=28.428 | | E(HARM)=4.257 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=2.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17225.487 E(kin)=1407.143 temperature=96.067 | | Etotal =-18632.630 grad(E)=14.134 E(BOND)=877.507 E(ANGL)=496.235 | | E(DIHE)=473.371 E(IMPR)=72.401 E(VDW )=1451.898 E(ELEC)=-22352.432 | | E(HARM)=331.066 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=13.027 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=375.655 E(kin)=174.320 temperature=11.901 | | Etotal =288.749 grad(E)=1.826 E(BOND)=80.365 E(ANGL)=64.772 | | E(DIHE)=5.858 E(IMPR)=8.537 E(VDW )=31.281 E(ELEC)=145.590 | | E(HARM)=65.906 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=2.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15889 -11.18598 18.68495 velocity [A/ps] : -0.01199 -0.01946 0.03351 ang. mom. [amu A/ps] : -35338.23880 -34371.05888 -8659.57180 kin. ener. [Kcal/mol] : 0.48309 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: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15889 -11.18598 18.68495 velocity [A/ps] : 0.01206 0.04440 0.01888 ang. mom. [amu A/ps] : 72341.66876 -21897.11742 -24957.44207 kin. ener. [Kcal/mol] : 0.72623 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15889 -11.18598 18.68495 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16003.511 E(kin)=2945.839 temperature=201.114 | | Etotal =-18949.350 grad(E)=13.879 E(BOND)=837.329 E(ANGL)=513.851 | | E(DIHE)=471.064 E(IMPR)=75.341 E(VDW )=1459.556 E(ELEC)=-22324.491 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=13.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13904.649 E(kin)=2736.186 temperature=186.801 | | Etotal =-16640.835 grad(E)=22.253 E(BOND)=1492.414 E(ANGL)=879.696 | | E(DIHE)=483.141 E(IMPR)=95.753 E(VDW )=1455.805 E(ELEC)=-21766.723 | | E(HARM)=693.356 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=20.406 | | 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)=-14758.332 E(kin)=2583.684 temperature=176.390 | | Etotal =-17342.016 grad(E)=19.979 E(BOND)=1240.004 E(ANGL)=797.773 | | E(DIHE)=476.189 E(IMPR)=82.975 E(VDW )=1474.176 E(ELEC)=-22012.937 | | E(HARM)=575.607 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=18.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=687.951 E(kin)=185.474 temperature=12.662 | | Etotal =588.282 grad(E)=1.789 E(BOND)=114.520 E(ANGL)=98.635 | | E(DIHE)=3.762 E(IMPR)=8.915 E(VDW )=31.941 E(ELEC)=232.080 | | E(HARM)=225.014 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=3.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14115.198 E(kin)=2993.102 temperature=204.341 | | Etotal =-17108.300 grad(E)=22.125 E(BOND)=1299.377 E(ANGL)=885.535 | | E(DIHE)=485.670 E(IMPR)=84.883 E(VDW )=1528.962 E(ELEC)=-22047.439 | | E(HARM)=635.332 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=15.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13919.602 E(kin)=2972.970 temperature=202.967 | | Etotal =-16892.572 grad(E)=21.638 E(BOND)=1354.948 E(ANGL)=878.451 | | E(DIHE)=486.790 E(IMPR)=95.718 E(VDW )=1502.718 E(ELEC)=-21897.690 | | E(HARM)=662.823 E(CDIH)=7.066 E(NCS )=0.000 E(NOE )=16.602 | | 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)=102.069 E(kin)=112.369 temperature=7.672 | | Etotal =168.715 grad(E)=1.123 E(BOND)=87.232 E(ANGL)=64.830 | | E(DIHE)=2.289 E(IMPR)=4.288 E(VDW )=27.542 E(ELEC)=133.576 | | E(HARM)=14.760 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=3.380 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14338.967 E(kin)=2778.327 temperature=189.678 | | Etotal =-17117.294 grad(E)=20.808 E(BOND)=1297.476 E(ANGL)=838.112 | | E(DIHE)=481.490 E(IMPR)=89.346 E(VDW )=1488.447 E(ELEC)=-21955.313 | | E(HARM)=619.215 E(CDIH)=6.591 E(NCS )=0.000 E(NOE )=17.342 | | 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 100 steps ----------------------- | E(kin)+E(total)=646.308 E(kin)=247.790 temperature=16.917 | | Etotal =487.617 grad(E)=1.708 E(BOND)=116.898 E(ANGL)=92.699 | | E(DIHE)=6.148 E(IMPR)=9.462 E(VDW )=33.061 E(ELEC)=197.920 | | E(HARM)=165.307 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=3.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14000.509 E(kin)=2876.650 temperature=196.391 | | Etotal =-16877.158 grad(E)=21.659 E(BOND)=1320.858 E(ANGL)=888.587 | | E(DIHE)=491.052 E(IMPR)=94.209 E(VDW )=1473.543 E(ELEC)=-21814.660 | | E(HARM)=649.526 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=14.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14108.572 E(kin)=2906.173 temperature=198.406 | | Etotal =-17014.745 grad(E)=21.279 E(BOND)=1330.309 E(ANGL)=849.895 | | E(DIHE)=488.760 E(IMPR)=87.303 E(VDW )=1487.768 E(ELEC)=-21941.150 | | E(HARM)=658.285 E(CDIH)=7.456 E(NCS )=0.000 E(NOE )=16.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.724 E(kin)=88.293 temperature=6.028 | | Etotal =111.684 grad(E)=1.077 E(BOND)=87.301 E(ANGL)=52.520 | | E(DIHE)=1.487 E(IMPR)=3.940 E(VDW )=10.635 E(ELEC)=68.377 | | E(HARM)=22.101 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=1.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14262.169 E(kin)=2820.943 temperature=192.588 | | Etotal =-17083.111 grad(E)=20.965 E(BOND)=1308.420 E(ANGL)=842.040 | | E(DIHE)=483.913 E(IMPR)=88.665 E(VDW )=1488.221 E(ELEC)=-21950.592 | | E(HARM)=632.238 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=17.104 | | 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 150 steps ----------------------- | E(kin)+E(total)=539.695 E(kin)=217.172 temperature=14.826 | | Etotal =406.212 grad(E)=1.543 E(BOND)=109.042 E(ANGL)=81.725 | | E(DIHE)=6.138 E(IMPR)=8.111 E(VDW )=27.686 E(ELEC)=166.487 | | E(HARM)=136.819 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=3.006 | | 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 679273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14145.504 E(kin)=3141.826 temperature=214.494 | | Etotal =-17287.330 grad(E)=19.721 E(BOND)=1217.626 E(ANGL)=758.948 | | E(DIHE)=487.636 E(IMPR)=83.800 E(VDW )=1512.021 E(ELEC)=-21969.151 | | E(HARM)=601.268 E(CDIH)=6.446 E(NCS )=0.000 E(NOE )=14.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14025.996 E(kin)=2960.854 temperature=202.139 | | Etotal =-16986.850 grad(E)=21.400 E(BOND)=1332.423 E(ANGL)=855.586 | | E(DIHE)=487.958 E(IMPR)=91.935 E(VDW )=1506.525 E(ELEC)=-21934.304 | | E(HARM)=651.602 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=15.744 | | 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)=39.396 E(kin)=73.833 temperature=5.041 | | Etotal =98.236 grad(E)=0.893 E(BOND)=80.368 E(ANGL)=45.171 | | E(DIHE)=1.718 E(IMPR)=2.883 E(VDW )=15.056 E(ELEC)=73.102 | | E(HARM)=17.416 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=2.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14203.125 E(kin)=2855.920 temperature=194.976 | | Etotal =-17059.046 grad(E)=21.074 E(BOND)=1314.421 E(ANGL)=845.426 | | E(DIHE)=484.924 E(IMPR)=89.483 E(VDW )=1492.797 E(ELEC)=-21946.520 | | E(HARM)=637.079 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=16.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=478.852 E(kin)=201.013 temperature=13.723 | | Etotal =357.640 grad(E)=1.422 E(BOND)=103.152 E(ANGL)=74.524 | | E(DIHE)=5.663 E(IMPR)=7.309 E(VDW )=26.351 E(ELEC)=148.910 | | E(HARM)=119.104 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=2.995 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15861 -11.18612 18.68628 velocity [A/ps] : -0.02645 -0.00245 -0.01496 ang. mom. [amu A/ps] : 27423.77760 46148.39437 36516.98278 kin. ener. [Kcal/mol] : 0.27292 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: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15861 -11.18612 18.68628 velocity [A/ps] : 0.01913 0.00209 0.01633 ang. mom. [amu A/ps] : 159844.42694 -27128.32979-118002.32910 kin. ener. [Kcal/mol] : 0.18703 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15861 -11.18612 18.68628 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13520.484 E(kin)=4368.114 temperature=298.214 | | Etotal =-17888.598 grad(E)=19.230 E(BOND)=1217.626 E(ANGL)=758.948 | | E(DIHE)=487.636 E(IMPR)=83.800 E(VDW )=1512.021 E(ELEC)=-21969.151 | | E(HARM)=0.000 E(CDIH)=6.446 E(NCS )=0.000 E(NOE )=14.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10731.755 E(kin)=4067.214 temperature=277.671 | | Etotal =-14798.970 grad(E)=28.541 E(BOND)=1964.929 E(ANGL)=1342.192 | | E(DIHE)=504.721 E(IMPR)=109.537 E(VDW )=1437.959 E(ELEC)=-21217.622 | | E(HARM)=1025.266 E(CDIH)=12.828 E(NCS )=0.000 E(NOE )=21.220 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11876.820 E(kin)=3933.990 temperature=268.576 | | Etotal =-15810.810 grad(E)=25.398 E(BOND)=1679.880 E(ANGL)=1108.294 | | E(DIHE)=495.422 E(IMPR)=99.041 E(VDW )=1506.945 E(ELEC)=-21575.421 | | E(HARM)=848.586 E(CDIH)=7.915 E(NCS )=0.000 E(NOE )=18.528 | | 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)=917.614 E(kin)=229.869 temperature=15.693 | | Etotal =791.929 grad(E)=1.864 E(BOND)=143.878 E(ANGL)=120.334 | | E(DIHE)=5.979 E(IMPR)=9.107 E(VDW )=67.051 E(ELEC)=296.386 | | E(HARM)=346.206 E(CDIH)=3.441 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 | ------------------------------------------------------------------------------- NBONDS: found 678420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10988.466 E(kin)=4415.894 temperature=301.476 | | Etotal =-15404.361 grad(E)=27.481 E(BOND)=1822.971 E(ANGL)=1217.769 | | E(DIHE)=511.808 E(IMPR)=96.110 E(VDW )=1606.616 E(ELEC)=-21615.576 | | E(HARM)=933.410 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=14.467 | | 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)=-10784.725 E(kin)=4445.622 temperature=303.505 | | Etotal =-15230.347 grad(E)=27.164 E(BOND)=1849.633 E(ANGL)=1220.589 | | E(DIHE)=512.493 E(IMPR)=107.541 E(VDW )=1482.316 E(ELEC)=-21368.005 | | E(HARM)=936.607 E(CDIH)=8.999 E(NCS )=0.000 E(NOE )=19.480 | | 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)=121.703 E(kin)=115.441 temperature=7.881 | | Etotal =179.277 grad(E)=1.022 E(BOND)=106.412 E(ANGL)=72.375 | | E(DIHE)=3.294 E(IMPR)=6.292 E(VDW )=44.817 E(ELEC)=127.797 | | E(HARM)=27.681 E(CDIH)=2.181 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11330.773 E(kin)=4189.806 temperature=286.041 | | Etotal =-15520.578 grad(E)=26.281 E(BOND)=1764.757 E(ANGL)=1164.442 | | E(DIHE)=503.957 E(IMPR)=103.291 E(VDW )=1494.631 E(ELEC)=-21471.713 | | E(HARM)=892.596 E(CDIH)=8.457 E(NCS )=0.000 E(NOE )=19.004 | | 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 100 steps ----------------------- | E(kin)+E(total)=852.398 E(kin)=313.887 temperature=21.429 | | Etotal =643.335 grad(E)=1.744 E(BOND)=152.369 E(ANGL)=114.069 | | E(DIHE)=9.806 E(IMPR)=8.906 E(VDW )=58.343 E(ELEC)=250.686 | | E(HARM)=249.498 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=2.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10921.144 E(kin)=4365.513 temperature=298.036 | | Etotal =-15286.657 grad(E)=26.682 E(BOND)=1817.547 E(ANGL)=1217.891 | | E(DIHE)=508.822 E(IMPR)=108.187 E(VDW )=1519.549 E(ELEC)=-21437.670 | | E(HARM)=949.271 E(CDIH)=6.657 E(NCS )=0.000 E(NOE )=23.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10967.352 E(kin)=4380.822 temperature=299.082 | | Etotal =-15348.175 grad(E)=26.839 E(BOND)=1818.751 E(ANGL)=1183.720 | | E(DIHE)=509.595 E(IMPR)=99.354 E(VDW )=1563.657 E(ELEC)=-21504.713 | | E(HARM)=953.765 E(CDIH)=9.024 E(NCS )=0.000 E(NOE )=18.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.875 E(kin)=89.321 temperature=6.098 | | Etotal =94.583 grad(E)=0.909 E(BOND)=84.356 E(ANGL)=57.020 | | E(DIHE)=2.069 E(IMPR)=4.900 E(VDW )=34.396 E(ELEC)=75.616 | | E(HARM)=10.778 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=2.135 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11209.632 E(kin)=4253.478 temperature=290.388 | | Etotal =-15463.110 grad(E)=26.467 E(BOND)=1782.755 E(ANGL)=1170.868 | | E(DIHE)=505.836 E(IMPR)=101.979 E(VDW )=1517.639 E(ELEC)=-21482.713 | | E(HARM)=912.986 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=18.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=716.977 E(kin)=276.498 temperature=18.877 | | Etotal =534.329 grad(E)=1.540 E(BOND)=136.005 E(ANGL)=99.201 | | E(DIHE)=8.520 E(IMPR)=8.021 E(VDW )=61.011 E(ELEC)=209.866 | | E(HARM)=205.839 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=2.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10992.905 E(kin)=4614.989 temperature=315.068 | | Etotal =-15607.894 grad(E)=25.607 E(BOND)=1669.020 E(ANGL)=1117.041 | | E(DIHE)=495.019 E(IMPR)=101.271 E(VDW )=1529.989 E(ELEC)=-21455.282 | | E(HARM)=906.790 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=23.662 | | 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)=-10934.322 E(kin)=4413.339 temperature=301.302 | | Etotal =-15347.661 grad(E)=26.849 E(BOND)=1816.715 E(ANGL)=1207.131 | | E(DIHE)=502.361 E(IMPR)=113.001 E(VDW )=1536.622 E(ELEC)=-21501.041 | | E(HARM)=945.409 E(CDIH)=9.764 E(NCS )=0.000 E(NOE )=22.376 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.303 E(kin)=73.231 temperature=5.000 | | Etotal =82.456 grad(E)=0.624 E(BOND)=87.827 E(ANGL)=41.613 | | E(DIHE)=3.598 E(IMPR)=4.420 E(VDW )=12.540 E(ELEC)=68.022 | | E(HARM)=18.300 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=2.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11140.805 E(kin)=4293.443 temperature=293.116 | | Etotal =-15434.248 grad(E)=26.562 E(BOND)=1791.245 E(ANGL)=1179.934 | | E(DIHE)=504.968 E(IMPR)=104.734 E(VDW )=1522.385 E(ELEC)=-21487.295 | | E(HARM)=921.092 E(CDIH)=8.925 E(NCS )=0.000 E(NOE )=19.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=632.419 E(kin)=251.934 temperature=17.200 | | Etotal =467.257 grad(E)=1.380 E(BOND)=126.561 E(ANGL)=89.778 | | E(DIHE)=7.742 E(IMPR)=8.713 E(VDW )=53.839 E(ELEC)=185.074 | | E(HARM)=179.048 E(CDIH)=2.792 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] : 20.15792 -11.19323 18.69002 velocity [A/ps] : 0.01121 -0.01378 0.04243 ang. mom. [amu A/ps] :-173107.74296 -89772.96002 -9349.16442 kin. ener. [Kcal/mol] : 0.62116 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: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15792 -11.19323 18.69002 velocity [A/ps] : 0.01365 0.06040 -0.01872 ang. mom. [amu A/ps] :-140817.48426 -52607.26474 177710.90520 kin. ener. [Kcal/mol] : 1.22883 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15792 -11.19323 18.69002 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10558.004 E(kin)=5956.680 temperature=406.666 | | Etotal =-16514.684 grad(E)=25.020 E(BOND)=1669.020 E(ANGL)=1117.041 | | E(DIHE)=495.019 E(IMPR)=101.271 E(VDW )=1529.989 E(ELEC)=-21455.282 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=23.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7510.366 E(kin)=5700.546 temperature=389.180 | | Etotal =-13210.912 grad(E)=31.722 E(BOND)=2340.572 E(ANGL)=1594.858 | | E(DIHE)=517.904 E(IMPR)=137.534 E(VDW )=1361.890 E(ELEC)=-20605.301 | | E(HARM)=1403.868 E(CDIH)=8.764 E(NCS )=0.000 E(NOE )=28.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8838.072 E(kin)=5355.240 temperature=365.606 | | Etotal =-14193.312 grad(E)=29.777 E(BOND)=2087.151 E(ANGL)=1460.614 | | E(DIHE)=504.609 E(IMPR)=122.081 E(VDW )=1496.401 E(ELEC)=-21013.158 | | E(HARM)=1111.579 E(CDIH)=10.836 E(NCS )=0.000 E(NOE )=26.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1030.889 E(kin)=242.565 temperature=16.560 | | Etotal =926.826 grad(E)=1.594 E(BOND)=149.062 E(ANGL)=121.854 | | E(DIHE)=5.415 E(IMPR)=10.705 E(VDW )=95.891 E(ELEC)=327.288 | | E(HARM)=459.145 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=7.012 | | 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 678610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7813.264 E(kin)=5906.893 temperature=403.267 | | Etotal =-13720.156 grad(E)=31.959 E(BOND)=2326.799 E(ANGL)=1602.273 | | E(DIHE)=517.378 E(IMPR)=116.292 E(VDW )=1584.481 E(ELEC)=-21107.517 | | E(HARM)=1209.496 E(CDIH)=10.854 E(NCS )=0.000 E(NOE )=19.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7549.615 E(kin)=5915.881 temperature=403.881 | | Etotal =-13465.496 grad(E)=31.591 E(BOND)=2281.817 E(ANGL)=1589.957 | | E(DIHE)=517.957 E(IMPR)=126.538 E(VDW )=1458.001 E(ELEC)=-20752.294 | | E(HARM)=1277.577 E(CDIH)=11.769 E(NCS )=0.000 E(NOE )=23.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.352 E(kin)=101.978 temperature=6.962 | | Etotal =194.591 grad(E)=0.663 E(BOND)=103.710 E(ANGL)=64.875 | | E(DIHE)=2.660 E(IMPR)=5.959 E(VDW )=67.718 E(ELEC)=185.987 | | E(HARM)=44.930 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=3.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8193.843 E(kin)=5635.561 temperature=384.743 | | Etotal =-13829.404 grad(E)=30.684 E(BOND)=2184.484 E(ANGL)=1525.285 | | E(DIHE)=511.283 E(IMPR)=124.310 E(VDW )=1477.201 E(ELEC)=-20882.726 | | E(HARM)=1194.578 E(CDIH)=11.303 E(NCS )=0.000 E(NOE )=24.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=977.253 E(kin)=336.449 temperature=22.970 | | Etotal =762.145 grad(E)=1.521 E(BOND)=161.125 E(ANGL)=117.094 | | E(DIHE)=7.921 E(IMPR)=8.945 E(VDW )=85.200 E(ELEC)=296.423 | | E(HARM)=336.609 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=5.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7810.189 E(kin)=5721.326 temperature=390.599 | | Etotal =-13531.515 grad(E)=31.858 E(BOND)=2221.533 E(ANGL)=1662.179 | | E(DIHE)=505.607 E(IMPR)=122.022 E(VDW )=1492.493 E(ELEC)=-20860.576 | | E(HARM)=1287.581 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=29.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7881.190 E(kin)=5852.564 temperature=399.558 | | Etotal =-13733.754 grad(E)=31.146 E(BOND)=2234.587 E(ANGL)=1558.923 | | E(DIHE)=509.902 E(IMPR)=117.870 E(VDW )=1521.400 E(ELEC)=-20971.545 | | E(HARM)=1258.748 E(CDIH)=10.983 E(NCS )=0.000 E(NOE )=25.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.865 E(kin)=90.429 temperature=6.174 | | Etotal =101.996 grad(E)=0.716 E(BOND)=98.813 E(ANGL)=63.579 | | E(DIHE)=2.993 E(IMPR)=5.131 E(VDW )=44.229 E(ELEC)=75.755 | | E(HARM)=37.392 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=4.588 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8089.626 E(kin)=5707.895 temperature=389.682 | | Etotal =-13797.521 grad(E)=30.838 E(BOND)=2201.185 E(ANGL)=1536.498 | | E(DIHE)=510.823 E(IMPR)=122.163 E(VDW )=1491.934 E(ELEC)=-20912.332 | | E(HARM)=1215.968 E(CDIH)=11.196 E(NCS )=0.000 E(NOE )=25.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=811.817 E(kin)=297.751 temperature=20.328 | | Etotal =626.693 grad(E)=1.327 E(BOND)=145.327 E(ANGL)=103.632 | | E(DIHE)=6.726 E(IMPR)=8.446 E(VDW )=76.978 E(ELEC)=249.487 | | E(HARM)=277.341 E(CDIH)=3.363 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 678179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7895.984 E(kin)=6108.368 temperature=417.022 | | Etotal =-14004.351 grad(E)=29.590 E(BOND)=2023.079 E(ANGL)=1479.681 | | E(DIHE)=499.378 E(IMPR)=116.238 E(VDW )=1495.329 E(ELEC)=-20856.596 | | E(HARM)=1206.122 E(CDIH)=9.518 E(NCS )=0.000 E(NOE )=22.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7801.235 E(kin)=5881.252 temperature=401.517 | | Etotal =-13682.487 grad(E)=31.136 E(BOND)=2218.318 E(ANGL)=1572.028 | | E(DIHE)=504.151 E(IMPR)=119.068 E(VDW )=1514.259 E(ELEC)=-20917.713 | | E(HARM)=1272.056 E(CDIH)=10.655 E(NCS )=0.000 E(NOE )=24.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.074 E(kin)=75.073 temperature=5.125 | | Etotal =94.008 grad(E)=0.686 E(BOND)=99.941 E(ANGL)=52.894 | | E(DIHE)=2.477 E(IMPR)=2.769 E(VDW )=25.045 E(ELEC)=81.755 | | E(HARM)=26.696 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=3.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8017.528 E(kin)=5751.234 temperature=392.640 | | Etotal =-13768.762 grad(E)=30.913 E(BOND)=2205.468 E(ANGL)=1545.380 | | E(DIHE)=509.155 E(IMPR)=121.389 E(VDW )=1497.516 E(ELEC)=-20913.677 | | E(HARM)=1229.990 E(CDIH)=11.061 E(NCS )=0.000 E(NOE )=24.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=714.273 E(kin)=271.175 temperature=18.513 | | Etotal =547.036 grad(E)=1.206 E(BOND)=135.618 E(ANGL)=94.820 | | E(DIHE)=6.619 E(IMPR)=7.564 E(VDW )=68.516 E(ELEC)=219.908 | | E(HARM)=241.778 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=4.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.16090 -11.19300 18.69341 velocity [A/ps] : -0.00803 -0.05002 -0.00545 ang. mom. [amu A/ps] : 251418.83912 42843.57686 -80223.01977 kin. ener. [Kcal/mol] : 0.76229 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: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1928 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.16090 -11.19300 18.69341 velocity [A/ps] : -0.03056 -0.00751 0.05838 ang. mom. [amu A/ps] :-144091.50349 208602.35533 139633.60646 kin. ener. [Kcal/mol] : 1.29133 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.16090 -11.19300 18.69341 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8012.776 E(kin)=7197.697 temperature=491.391 | | Etotal =-15210.473 grad(E)=29.083 E(BOND)=2023.079 E(ANGL)=1479.681 | | E(DIHE)=499.378 E(IMPR)=116.238 E(VDW )=1495.329 E(ELEC)=-20856.596 | | E(HARM)=0.000 E(CDIH)=9.518 E(NCS )=0.000 E(NOE )=22.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4345.741 E(kin)=7188.928 temperature=490.793 | | Etotal =-11534.669 grad(E)=35.284 E(BOND)=2751.735 E(ANGL)=1916.154 | | E(DIHE)=511.350 E(IMPR)=150.522 E(VDW )=1333.920 E(ELEC)=-20010.521 | | E(HARM)=1772.150 E(CDIH)=12.931 E(NCS )=0.000 E(NOE )=27.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5947.464 E(kin)=6721.785 temperature=458.901 | | Etotal =-12669.249 grad(E)=33.203 E(BOND)=2486.433 E(ANGL)=1759.460 | | E(DIHE)=506.941 E(IMPR)=134.167 E(VDW )=1517.525 E(ELEC)=-20506.863 | | E(HARM)=1393.668 E(CDIH)=11.705 E(NCS )=0.000 E(NOE )=27.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1228.757 E(kin)=272.968 temperature=18.636 | | Etotal =1105.375 grad(E)=1.610 E(BOND)=176.321 E(ANGL)=131.580 | | E(DIHE)=3.993 E(IMPR)=9.380 E(VDW )=119.794 E(ELEC)=359.748 | | E(HARM)=598.800 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=4.493 | | 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 677710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4603.140 E(kin)=7281.027 temperature=497.080 | | Etotal =-11884.168 grad(E)=35.504 E(BOND)=2796.392 E(ANGL)=1964.632 | | E(DIHE)=526.343 E(IMPR)=142.481 E(VDW )=1462.866 E(ELEC)=-20361.543 | | E(HARM)=1534.613 E(CDIH)=17.079 E(NCS )=0.000 E(NOE )=32.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4384.553 E(kin)=7370.265 temperature=503.173 | | Etotal =-11754.819 grad(E)=35.137 E(BOND)=2710.679 E(ANGL)=1921.682 | | E(DIHE)=520.029 E(IMPR)=140.267 E(VDW )=1412.332 E(ELEC)=-20098.275 | | E(HARM)=1596.904 E(CDIH)=14.831 E(NCS )=0.000 E(NOE )=26.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.550 E(kin)=92.966 temperature=6.347 | | Etotal =166.942 grad(E)=0.628 E(BOND)=120.226 E(ANGL)=67.970 | | E(DIHE)=4.576 E(IMPR)=2.821 E(VDW )=38.869 E(ELEC)=121.479 | | E(HARM)=71.099 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=6.102 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5166.008 E(kin)=7046.025 temperature=481.037 | | Etotal =-12212.034 grad(E)=34.170 E(BOND)=2598.556 E(ANGL)=1840.571 | | E(DIHE)=513.485 E(IMPR)=137.217 E(VDW )=1464.929 E(ELEC)=-20302.569 | | E(HARM)=1495.286 E(CDIH)=13.268 E(NCS )=0.000 E(NOE )=27.223 | | 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 100 steps ----------------------- | E(kin)+E(total)=1171.390 E(kin)=383.026 temperature=26.149 | | Etotal =913.185 grad(E)=1.558 E(BOND)=187.998 E(ANGL)=132.460 | | E(DIHE)=7.827 E(IMPR)=7.568 E(VDW )=103.427 E(ELEC)=337.378 | | E(HARM)=438.331 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=5.381 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4559.351 E(kin)=7283.647 temperature=497.259 | | Etotal =-11842.999 grad(E)=34.955 E(BOND)=2674.835 E(ANGL)=1905.739 | | E(DIHE)=519.386 E(IMPR)=141.738 E(VDW )=1565.535 E(ELEC)=-20336.122 | | E(HARM)=1650.007 E(CDIH)=6.861 E(NCS )=0.000 E(NOE )=29.023 | | 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)=-4627.661 E(kin)=7314.791 temperature=499.385 | | Etotal =-11942.452 grad(E)=34.817 E(BOND)=2670.420 E(ANGL)=1880.891 | | E(DIHE)=521.597 E(IMPR)=136.086 E(VDW )=1463.303 E(ELEC)=-20262.937 | | E(HARM)=1606.478 E(CDIH)=12.933 E(NCS )=0.000 E(NOE )=28.777 | | 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)=41.514 E(kin)=81.406 temperature=5.558 | | Etotal =93.062 grad(E)=0.565 E(BOND)=100.735 E(ANGL)=60.103 | | E(DIHE)=2.744 E(IMPR)=6.084 E(VDW )=40.257 E(ELEC)=108.146 | | E(HARM)=36.948 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=4.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4986.559 E(kin)=7135.614 temperature=487.153 | | Etotal =-12122.173 grad(E)=34.386 E(BOND)=2622.510 E(ANGL)=1854.011 | | E(DIHE)=516.189 E(IMPR)=136.840 E(VDW )=1464.387 E(ELEC)=-20289.358 | | E(HARM)=1532.350 E(CDIH)=13.156 E(NCS )=0.000 E(NOE )=27.741 | | 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 150 steps ----------------------- | E(kin)+E(total)=989.822 E(kin)=340.686 temperature=23.259 | | Etotal =758.271 grad(E)=1.348 E(BOND)=167.608 E(ANGL)=115.163 | | E(DIHE)=7.614 E(IMPR)=7.128 E(VDW )=87.591 E(ELEC)=283.073 | | E(HARM)=362.342 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=5.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4709.918 E(kin)=7581.980 temperature=517.627 | | Etotal =-12291.899 grad(E)=33.535 E(BOND)=2514.554 E(ANGL)=1825.696 | | E(DIHE)=516.053 E(IMPR)=151.268 E(VDW )=1498.882 E(ELEC)=-20301.984 | | E(HARM)=1471.785 E(CDIH)=8.653 E(NCS )=0.000 E(NOE )=23.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4621.094 E(kin)=7355.499 temperature=502.165 | | Etotal =-11976.593 grad(E)=34.766 E(BOND)=2668.553 E(ANGL)=1911.093 | | E(DIHE)=514.685 E(IMPR)=143.981 E(VDW )=1558.286 E(ELEC)=-20395.657 | | E(HARM)=1581.926 E(CDIH)=13.139 E(NCS )=0.000 E(NOE )=27.400 | | 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)=42.544 E(kin)=83.582 temperature=5.706 | | Etotal =98.550 grad(E)=0.660 E(BOND)=122.995 E(ANGL)=64.480 | | E(DIHE)=6.109 E(IMPR)=5.791 E(VDW )=29.965 E(ELEC)=94.725 | | E(HARM)=47.268 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=4.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4895.193 E(kin)=7190.585 temperature=490.906 | | Etotal =-12085.778 grad(E)=34.481 E(BOND)=2634.021 E(ANGL)=1868.282 | | E(DIHE)=515.813 E(IMPR)=138.625 E(VDW )=1487.862 E(ELEC)=-20315.933 | | E(HARM)=1544.744 E(CDIH)=13.152 E(NCS )=0.000 E(NOE )=27.656 | | 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 200 steps ----------------------- | E(kin)+E(total)=871.956 E(kin)=312.829 temperature=21.357 | | Etotal =661.538 grad(E)=1.225 E(BOND)=158.898 E(ANGL)=107.690 | | E(DIHE)=7.296 E(IMPR)=7.487 E(VDW )=87.360 E(ELEC)=253.889 | | E(HARM)=315.418 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=5.103 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.02713 0.01725 0.00646 ang. mom. [amu A/ps] : 35313.44919 166264.31977-149439.40721 kin. ener. [Kcal/mol] : 0.31567 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: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4914 SELRPN: 0 atoms have been selected out of 4914 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : -0.00483 0.03617 0.07151 ang. mom. [amu A/ps] : 21363.38252-168862.10784 104092.23713 kin. ener. [Kcal/mol] : 1.89233 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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 12634 exclusions, 4287 interactions(1-4) and 8347 GB exclusions NBONDS: found 677909 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)=-5374.033 E(kin)=7357.544 temperature=502.304 | | Etotal =-12731.578 grad(E)=33.048 E(BOND)=2514.554 E(ANGL)=1825.696 | | E(DIHE)=1548.158 E(IMPR)=151.268 E(VDW )=1498.882 E(ELEC)=-20301.984 | | E(HARM)=0.000 E(CDIH)=8.653 E(NCS )=0.000 E(NOE )=23.196 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4324.915 E(kin)=7232.131 temperature=493.742 | | Etotal =-11557.046 grad(E)=34.594 E(BOND)=2637.512 E(ANGL)=2045.211 | | E(DIHE)=1449.108 E(IMPR)=158.169 E(VDW )=1234.319 E(ELEC)=-19123.890 | | E(HARM)=0.000 E(CDIH)=14.245 E(NCS )=0.000 E(NOE )=28.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4822.000 E(kin)=7192.505 temperature=491.037 | | Etotal =-12014.505 grad(E)=33.803 E(BOND)=2611.893 E(ANGL)=1936.183 | | E(DIHE)=1481.888 E(IMPR)=159.910 E(VDW )=1536.355 E(ELEC)=-19786.845 | | E(HARM)=0.000 E(CDIH)=15.316 E(NCS )=0.000 E(NOE )=30.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=385.842 E(kin)=103.970 temperature=7.098 | | Etotal =381.843 grad(E)=0.508 E(BOND)=92.527 E(ANGL)=75.544 | | E(DIHE)=26.814 E(IMPR)=5.501 E(VDW )=151.386 E(ELEC)=391.760 | | E(HARM)=0.000 E(CDIH)=4.099 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 673565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3703.545 E(kin)=7177.661 temperature=490.023 | | Etotal =-10881.206 grad(E)=35.585 E(BOND)=2614.518 E(ANGL)=2185.900 | | E(DIHE)=1452.611 E(IMPR)=183.404 E(VDW )=566.795 E(ELEC)=-17933.582 | | E(HARM)=0.000 E(CDIH)=16.454 E(NCS )=0.000 E(NOE )=32.695 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4024.682 E(kin)=7247.014 temperature=494.758 | | Etotal =-11271.696 grad(E)=34.639 E(BOND)=2666.708 E(ANGL)=2051.381 | | E(DIHE)=1454.156 E(IMPR)=172.198 E(VDW )=820.510 E(ELEC)=-18488.526 | | E(HARM)=0.000 E(CDIH)=17.480 E(NCS )=0.000 E(NOE )=34.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=186.173 E(kin)=72.325 temperature=4.938 | | Etotal =206.002 grad(E)=0.404 E(BOND)=95.181 E(ANGL)=57.228 | | E(DIHE)=12.129 E(IMPR)=8.915 E(VDW )=206.006 E(ELEC)=350.412 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=5.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4423.341 E(kin)=7219.759 temperature=492.898 | | Etotal =-11643.100 grad(E)=34.221 E(BOND)=2639.300 E(ANGL)=1993.782 | | E(DIHE)=1468.022 E(IMPR)=166.054 E(VDW )=1178.433 E(ELEC)=-19137.685 | | E(HARM)=0.000 E(CDIH)=16.398 E(NCS )=0.000 E(NOE )=32.596 | | 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 100 steps ----------------------- | E(kin)+E(total)=500.696 E(kin)=93.612 temperature=6.391 | | Etotal =481.728 grad(E)=0.621 E(BOND)=97.783 E(ANGL)=88.366 | | E(DIHE)=25.006 E(IMPR)=9.624 E(VDW )=400.982 E(ELEC)=748.024 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=6.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3389.653 E(kin)=7261.730 temperature=495.763 | | Etotal =-10651.382 grad(E)=35.585 E(BOND)=2689.941 E(ANGL)=2138.564 | | E(DIHE)=1499.209 E(IMPR)=200.664 E(VDW )=518.849 E(ELEC)=-17742.730 | | E(HARM)=0.000 E(CDIH)=16.244 E(NCS )=0.000 E(NOE )=27.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3499.544 E(kin)=7289.358 temperature=497.649 | | Etotal =-10788.902 grad(E)=35.129 E(BOND)=2710.586 E(ANGL)=2149.415 | | E(DIHE)=1484.955 E(IMPR)=186.119 E(VDW )=486.665 E(ELEC)=-17853.710 | | E(HARM)=0.000 E(CDIH)=16.459 E(NCS )=0.000 E(NOE )=30.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.140 E(kin)=78.848 temperature=5.383 | | Etotal =87.559 grad(E)=0.462 E(BOND)=79.431 E(ANGL)=56.083 | | E(DIHE)=14.995 E(IMPR)=5.296 E(VDW )=39.374 E(ELEC)=82.288 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=6.326 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4115.409 E(kin)=7242.959 temperature=494.481 | | Etotal =-11358.368 grad(E)=34.524 E(BOND)=2663.062 E(ANGL)=2045.659 | | E(DIHE)=1473.666 E(IMPR)=172.742 E(VDW )=947.843 E(ELEC)=-18709.694 | | E(HARM)=0.000 E(CDIH)=16.418 E(NCS )=0.000 E(NOE )=31.934 | | 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 150 steps ----------------------- | E(kin)+E(total)=598.717 E(kin)=94.820 temperature=6.473 | | Etotal =565.163 grad(E)=0.715 E(BOND)=98.014 E(ANGL)=107.874 | | E(DIHE)=23.570 E(IMPR)=12.671 E(VDW )=462.656 E(ELEC)=861.184 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=6.600 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3221.305 E(kin)=7323.638 temperature=499.989 | | Etotal =-10544.943 grad(E)=35.681 E(BOND)=2674.887 E(ANGL)=2239.099 | | E(DIHE)=1454.260 E(IMPR)=208.221 E(VDW )=420.638 E(ELEC)=-17589.755 | | E(HARM)=0.000 E(CDIH)=22.770 E(NCS )=0.000 E(NOE )=24.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3256.020 E(kin)=7305.422 temperature=498.746 | | Etotal =-10561.442 grad(E)=35.332 E(BOND)=2703.331 E(ANGL)=2204.354 | | E(DIHE)=1474.744 E(IMPR)=203.810 E(VDW )=440.554 E(ELEC)=-17634.934 | | E(HARM)=0.000 E(CDIH)=18.916 E(NCS )=0.000 E(NOE )=27.782 | | 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)=52.307 E(kin)=64.338 temperature=4.392 | | Etotal =64.120 grad(E)=0.403 E(BOND)=75.025 E(ANGL)=55.399 | | E(DIHE)=11.496 E(IMPR)=3.986 E(VDW )=58.917 E(ELEC)=106.139 | | E(HARM)=0.000 E(CDIH)=5.829 E(NCS )=0.000 E(NOE )=2.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3900.561 E(kin)=7258.575 temperature=495.548 | | Etotal =-11159.136 grad(E)=34.726 E(BOND)=2673.129 E(ANGL)=2085.333 | | E(DIHE)=1473.936 E(IMPR)=180.509 E(VDW )=821.021 E(ELEC)=-18441.004 | | E(HARM)=0.000 E(CDIH)=17.043 E(NCS )=0.000 E(NOE )=30.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=638.756 E(kin)=92.247 temperature=6.298 | | Etotal =599.720 grad(E)=0.739 E(BOND)=94.426 E(ANGL)=119.234 | | E(DIHE)=21.211 E(IMPR)=17.475 E(VDW )=457.884 E(ELEC)=880.697 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=6.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3059.455 E(kin)=7404.274 temperature=505.495 | | Etotal =-10463.730 grad(E)=34.973 E(BOND)=2650.465 E(ANGL)=2213.366 | | E(DIHE)=1497.210 E(IMPR)=202.031 E(VDW )=449.134 E(ELEC)=-17531.577 | | E(HARM)=0.000 E(CDIH)=21.149 E(NCS )=0.000 E(NOE )=34.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3164.837 E(kin)=7303.232 temperature=498.596 | | Etotal =-10468.069 grad(E)=35.385 E(BOND)=2727.032 E(ANGL)=2222.695 | | E(DIHE)=1480.316 E(IMPR)=210.624 E(VDW )=460.597 E(ELEC)=-17618.423 | | E(HARM)=0.000 E(CDIH)=19.270 E(NCS )=0.000 E(NOE )=29.820 | | 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)=66.090 E(kin)=58.602 temperature=4.001 | | Etotal =89.858 grad(E)=0.443 E(BOND)=65.202 E(ANGL)=43.976 | | E(DIHE)=13.775 E(IMPR)=2.604 E(VDW )=33.215 E(ELEC)=58.619 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=5.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-3753.417 E(kin)=7267.506 temperature=496.157 | | Etotal =-11020.923 grad(E)=34.858 E(BOND)=2683.910 E(ANGL)=2112.805 | | E(DIHE)=1475.212 E(IMPR)=186.532 E(VDW )=748.936 E(ELEC)=-18276.488 | | E(HARM)=0.000 E(CDIH)=17.488 E(NCS )=0.000 E(NOE )=30.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=643.341 E(kin)=88.394 temperature=6.035 | | Etotal =604.779 grad(E)=0.739 E(BOND)=91.914 E(ANGL)=121.570 | | E(DIHE)=20.110 E(IMPR)=19.768 E(VDW )=434.433 E(ELEC)=854.079 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=5.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3046.371 E(kin)=7232.173 temperature=493.745 | | Etotal =-10278.544 grad(E)=35.415 E(BOND)=2809.171 E(ANGL)=2261.247 | | E(DIHE)=1494.852 E(IMPR)=201.725 E(VDW )=388.745 E(ELEC)=-17474.060 | | E(HARM)=0.000 E(CDIH)=10.982 E(NCS )=0.000 E(NOE )=28.794 | | 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)=-3028.618 E(kin)=7318.493 temperature=499.638 | | Etotal =-10347.111 grad(E)=35.559 E(BOND)=2741.359 E(ANGL)=2215.629 | | E(DIHE)=1487.427 E(IMPR)=211.284 E(VDW )=400.692 E(ELEC)=-17449.872 | | E(HARM)=0.000 E(CDIH)=17.240 E(NCS )=0.000 E(NOE )=29.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.890 E(kin)=50.326 temperature=3.436 | | Etotal =51.151 grad(E)=0.307 E(BOND)=67.236 E(ANGL)=47.118 | | E(DIHE)=12.214 E(IMPR)=6.635 E(VDW )=23.562 E(ELEC)=63.574 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=6.351 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-3632.617 E(kin)=7276.004 temperature=496.737 | | Etotal =-10908.621 grad(E)=34.975 E(BOND)=2693.485 E(ANGL)=2129.943 | | E(DIHE)=1477.248 E(IMPR)=190.657 E(VDW )=690.895 E(ELEC)=-18138.718 | | E(HARM)=0.000 E(CDIH)=17.447 E(NCS )=0.000 E(NOE )=30.422 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=646.495 E(kin)=85.408 temperature=5.831 | | Etotal =606.871 grad(E)=0.734 E(BOND)=90.840 E(ANGL)=118.972 | | E(DIHE)=19.560 E(IMPR)=20.447 E(VDW )=417.388 E(ELEC)=838.720 | | E(HARM)=0.000 E(CDIH)=5.227 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 | ------------------------------------------------------------------------------- NBONDS: found 637153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2914.975 E(kin)=7339.220 temperature=501.053 | | Etotal =-10254.195 grad(E)=35.496 E(BOND)=2792.959 E(ANGL)=2179.385 | | E(DIHE)=1469.575 E(IMPR)=207.538 E(VDW )=372.992 E(ELEC)=-17329.966 | | E(HARM)=0.000 E(CDIH)=12.905 E(NCS )=0.000 E(NOE )=40.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2972.758 E(kin)=7309.988 temperature=499.058 | | Etotal =-10282.746 grad(E)=35.653 E(BOND)=2744.679 E(ANGL)=2230.531 | | E(DIHE)=1468.079 E(IMPR)=205.735 E(VDW )=348.468 E(ELEC)=-17328.204 | | E(HARM)=0.000 E(CDIH)=17.977 E(NCS )=0.000 E(NOE )=29.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.947 E(kin)=51.993 temperature=3.550 | | Etotal =59.403 grad(E)=0.311 E(BOND)=69.925 E(ANGL)=40.414 | | E(DIHE)=11.650 E(IMPR)=6.330 E(VDW )=31.479 E(ELEC)=63.066 | | E(HARM)=0.000 E(CDIH)=4.145 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 350 steps ----------------------------- | E(kin)+E(total)=-3538.351 E(kin)=7280.859 temperature=497.069 | | Etotal =-10819.210 grad(E)=35.071 E(BOND)=2700.798 E(ANGL)=2144.312 | | E(DIHE)=1475.938 E(IMPR)=192.811 E(VDW )=641.977 E(ELEC)=-18022.930 | | E(HARM)=0.000 E(CDIH)=17.523 E(NCS )=0.000 E(NOE )=30.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=641.632 E(kin)=82.341 temperature=5.621 | | Etotal =603.448 grad(E)=0.730 E(BOND)=89.959 E(ANGL)=116.639 | | E(DIHE)=18.911 E(IMPR)=19.796 E(VDW )=404.752 E(ELEC)=827.023 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=6.095 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2902.019 E(kin)=7330.361 temperature=500.448 | | Etotal =-10232.379 grad(E)=36.100 E(BOND)=2885.932 E(ANGL)=2207.501 | | E(DIHE)=1484.820 E(IMPR)=213.122 E(VDW )=339.809 E(ELEC)=-17413.031 | | E(HARM)=0.000 E(CDIH)=21.377 E(NCS )=0.000 E(NOE )=28.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2877.698 E(kin)=7324.486 temperature=500.047 | | Etotal =-10202.185 grad(E)=35.876 E(BOND)=2749.146 E(ANGL)=2232.141 | | E(DIHE)=1479.333 E(IMPR)=207.024 E(VDW )=368.131 E(ELEC)=-17291.523 | | E(HARM)=0.000 E(CDIH)=15.358 E(NCS )=0.000 E(NOE )=38.206 | | 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)=23.947 E(kin)=60.167 temperature=4.108 | | Etotal =61.143 grad(E)=0.321 E(BOND)=61.714 E(ANGL)=44.841 | | E(DIHE)=8.059 E(IMPR)=7.839 E(VDW )=21.064 E(ELEC)=42.956 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=7.353 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-3455.770 E(kin)=7286.312 temperature=497.441 | | Etotal =-10742.082 grad(E)=35.172 E(BOND)=2706.842 E(ANGL)=2155.291 | | E(DIHE)=1476.362 E(IMPR)=194.588 E(VDW )=607.747 E(ELEC)=-17931.505 | | E(HARM)=0.000 E(CDIH)=17.252 E(NCS )=0.000 E(NOE )=31.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=638.780 E(kin)=81.198 temperature=5.543 | | Etotal =600.616 grad(E)=0.741 E(BOND)=88.390 E(ANGL)=114.013 | | E(DIHE)=17.952 E(IMPR)=19.305 E(VDW )=389.364 E(ELEC)=810.687 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=6.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2945.077 E(kin)=7326.269 temperature=500.169 | | Etotal =-10271.346 grad(E)=35.841 E(BOND)=2776.351 E(ANGL)=2276.444 | | E(DIHE)=1452.860 E(IMPR)=209.721 E(VDW )=482.634 E(ELEC)=-17513.552 | | E(HARM)=0.000 E(CDIH)=12.138 E(NCS )=0.000 E(NOE )=32.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2934.294 E(kin)=7329.517 temperature=500.391 | | Etotal =-10263.811 grad(E)=35.737 E(BOND)=2751.210 E(ANGL)=2219.758 | | E(DIHE)=1455.963 E(IMPR)=208.167 E(VDW )=418.852 E(ELEC)=-17366.250 | | E(HARM)=0.000 E(CDIH)=17.855 E(NCS )=0.000 E(NOE )=30.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.051 E(kin)=46.087 temperature=3.146 | | Etotal =48.415 grad(E)=0.274 E(BOND)=59.046 E(ANGL)=42.255 | | E(DIHE)=12.077 E(IMPR)=9.259 E(VDW )=56.505 E(ELEC)=53.900 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=3.491 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-3397.828 E(kin)=7291.113 temperature=497.769 | | Etotal =-10688.941 grad(E)=35.235 E(BOND)=2711.772 E(ANGL)=2162.454 | | E(DIHE)=1474.096 E(IMPR)=196.097 E(VDW )=586.758 E(ELEC)=-17868.698 | | E(HARM)=0.000 E(CDIH)=17.319 E(NCS )=0.000 E(NOE )=31.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=624.187 E(kin)=79.253 temperature=5.411 | | Etotal =586.097 grad(E)=0.727 E(BOND)=86.755 E(ANGL)=110.289 | | E(DIHE)=18.541 E(IMPR)=18.948 E(VDW )=372.341 E(ELEC)=784.901 | | E(HARM)=0.000 E(CDIH)=4.979 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 630383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2919.866 E(kin)=7287.876 temperature=497.548 | | Etotal =-10207.742 grad(E)=35.798 E(BOND)=2874.511 E(ANGL)=2192.421 | | E(DIHE)=1468.595 E(IMPR)=195.997 E(VDW )=450.344 E(ELEC)=-17453.789 | | E(HARM)=0.000 E(CDIH)=29.096 E(NCS )=0.000 E(NOE )=35.082 | | 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)=-2895.125 E(kin)=7319.257 temperature=499.690 | | Etotal =-10214.382 grad(E)=35.729 E(BOND)=2754.378 E(ANGL)=2221.660 | | E(DIHE)=1468.301 E(IMPR)=208.206 E(VDW )=476.710 E(ELEC)=-17394.003 | | E(HARM)=0.000 E(CDIH)=17.210 E(NCS )=0.000 E(NOE )=33.156 | | 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)=43.654 E(kin)=56.908 temperature=3.885 | | Etotal =64.746 grad(E)=0.225 E(BOND)=65.127 E(ANGL)=32.692 | | E(DIHE)=6.974 E(IMPR)=5.747 E(VDW )=33.154 E(ELEC)=50.952 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=4.765 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3347.558 E(kin)=7293.927 temperature=497.961 | | Etotal =-10641.485 grad(E)=35.284 E(BOND)=2716.032 E(ANGL)=2168.374 | | E(DIHE)=1473.516 E(IMPR)=197.308 E(VDW )=575.753 E(ELEC)=-17821.229 | | E(HARM)=0.000 E(CDIH)=17.308 E(NCS )=0.000 E(NOE )=31.452 | | 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 500 steps ----------------------- | E(kin)+E(total)=611.215 E(kin)=77.769 temperature=5.309 | | Etotal =574.323 grad(E)=0.709 E(BOND)=85.798 E(ANGL)=106.628 | | E(DIHE)=17.813 E(IMPR)=18.429 E(VDW )=354.928 E(ELEC)=758.289 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=6.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2982.947 E(kin)=7377.898 temperature=503.694 | | Etotal =-10360.845 grad(E)=35.202 E(BOND)=2750.181 E(ANGL)=2110.556 | | E(DIHE)=1444.381 E(IMPR)=187.128 E(VDW )=472.111 E(ELEC)=-17360.191 | | E(HARM)=0.000 E(CDIH)=17.466 E(NCS )=0.000 E(NOE )=17.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2953.439 E(kin)=7333.204 temperature=500.643 | | Etotal =-10286.643 grad(E)=35.596 E(BOND)=2746.050 E(ANGL)=2186.161 | | E(DIHE)=1453.653 E(IMPR)=195.903 E(VDW )=479.289 E(ELEC)=-17393.129 | | E(HARM)=0.000 E(CDIH)=16.033 E(NCS )=0.000 E(NOE )=29.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.672 E(kin)=52.517 temperature=3.585 | | Etotal =56.422 grad(E)=0.337 E(BOND)=69.212 E(ANGL)=45.255 | | E(DIHE)=15.629 E(IMPR)=6.700 E(VDW )=22.635 E(ELEC)=53.050 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=7.771 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-3311.729 E(kin)=7297.498 temperature=498.205 | | Etotal =-10609.227 grad(E)=35.313 E(BOND)=2718.761 E(ANGL)=2169.991 | | E(DIHE)=1471.711 E(IMPR)=197.180 E(VDW )=566.984 E(ELEC)=-17782.311 | | E(HARM)=0.000 E(CDIH)=17.192 E(NCS )=0.000 E(NOE )=31.265 | | 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 550 steps ----------------------- | E(kin)+E(total)=593.729 E(kin)=76.658 temperature=5.233 | | Etotal =557.275 grad(E)=0.689 E(BOND)=84.865 E(ANGL)=102.705 | | E(DIHE)=18.527 E(IMPR)=17.691 E(VDW )=339.614 E(ELEC)=733.574 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=6.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2936.370 E(kin)=7348.877 temperature=501.713 | | Etotal =-10285.246 grad(E)=35.369 E(BOND)=2789.416 E(ANGL)=2145.517 | | E(DIHE)=1449.510 E(IMPR)=209.230 E(VDW )=460.093 E(ELEC)=-17385.383 | | E(HARM)=0.000 E(CDIH)=12.989 E(NCS )=0.000 E(NOE )=33.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2957.765 E(kin)=7317.366 temperature=499.561 | | Etotal =-10275.132 grad(E)=35.588 E(BOND)=2758.388 E(ANGL)=2180.465 | | E(DIHE)=1447.673 E(IMPR)=206.041 E(VDW )=489.678 E(ELEC)=-17404.285 | | E(HARM)=0.000 E(CDIH)=16.745 E(NCS )=0.000 E(NOE )=30.164 | | 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)=13.238 E(kin)=45.070 temperature=3.077 | | Etotal =42.815 grad(E)=0.193 E(BOND)=71.300 E(ANGL)=32.006 | | E(DIHE)=9.339 E(IMPR)=6.516 E(VDW )=35.742 E(ELEC)=65.032 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=4.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3282.232 E(kin)=7299.153 temperature=498.318 | | Etotal =-10581.385 grad(E)=35.336 E(BOND)=2722.063 E(ANGL)=2170.864 | | E(DIHE)=1469.707 E(IMPR)=197.918 E(VDW )=560.542 E(ELEC)=-17750.809 | | E(HARM)=0.000 E(CDIH)=17.155 E(NCS )=0.000 E(NOE )=31.173 | | 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 600 steps ----------------------- | E(kin)+E(total)=576.821 E(kin)=74.741 temperature=5.103 | | Etotal =541.623 grad(E)=0.667 E(BOND)=84.531 E(ANGL)=98.808 | | E(DIHE)=19.133 E(IMPR)=17.217 E(VDW )=326.020 E(ELEC)=710.321 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=6.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2938.589 E(kin)=7284.915 temperature=497.346 | | Etotal =-10223.504 grad(E)=35.598 E(BOND)=2744.209 E(ANGL)=2233.309 | | E(DIHE)=1467.109 E(IMPR)=218.813 E(VDW )=488.976 E(ELEC)=-17420.611 | | E(HARM)=0.000 E(CDIH)=18.873 E(NCS )=0.000 E(NOE )=25.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2942.562 E(kin)=7323.306 temperature=499.967 | | Etotal =-10265.868 grad(E)=35.561 E(BOND)=2751.210 E(ANGL)=2198.035 | | E(DIHE)=1461.834 E(IMPR)=207.423 E(VDW )=547.223 E(ELEC)=-17482.311 | | E(HARM)=0.000 E(CDIH)=17.398 E(NCS )=0.000 E(NOE )=33.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.285 E(kin)=40.081 temperature=2.736 | | Etotal =41.793 grad(E)=0.270 E(BOND)=46.955 E(ANGL)=34.595 | | E(DIHE)=13.197 E(IMPR)=6.625 E(VDW )=33.217 E(ELEC)=68.823 | | E(HARM)=0.000 E(CDIH)=6.481 E(NCS )=0.000 E(NOE )=10.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3256.103 E(kin)=7301.011 temperature=498.445 | | Etotal =-10557.115 grad(E)=35.353 E(BOND)=2724.305 E(ANGL)=2172.954 | | E(DIHE)=1469.102 E(IMPR)=198.649 E(VDW )=559.517 E(ELEC)=-17730.155 | | E(HARM)=0.000 E(CDIH)=17.174 E(NCS )=0.000 E(NOE )=31.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=561.549 E(kin)=72.948 temperature=4.980 | | Etotal =527.250 grad(E)=0.648 E(BOND)=82.618 E(ANGL)=95.690 | | E(DIHE)=18.860 E(IMPR)=16.835 E(VDW )=313.385 E(ELEC)=686.460 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=6.798 | | 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 633734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2936.227 E(kin)=7311.114 temperature=499.134 | | Etotal =-10247.341 grad(E)=35.619 E(BOND)=2835.081 E(ANGL)=2152.293 | | E(DIHE)=1475.292 E(IMPR)=205.311 E(VDW )=524.506 E(ELEC)=-17484.541 | | E(HARM)=0.000 E(CDIH)=15.089 E(NCS )=0.000 E(NOE )=29.628 | | 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)=-2953.041 E(kin)=7323.832 temperature=500.003 | | Etotal =-10276.873 grad(E)=35.504 E(BOND)=2739.780 E(ANGL)=2177.101 | | E(DIHE)=1473.036 E(IMPR)=217.818 E(VDW )=462.045 E(ELEC)=-17389.905 | | E(HARM)=0.000 E(CDIH)=16.804 E(NCS )=0.000 E(NOE )=26.449 | | 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)=23.163 E(kin)=45.877 temperature=3.132 | | Etotal =47.723 grad(E)=0.214 E(BOND)=59.994 E(ANGL)=27.899 | | E(DIHE)=10.837 E(IMPR)=6.191 E(VDW )=33.733 E(ELEC)=51.721 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=4.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3234.456 E(kin)=7302.641 temperature=498.556 | | Etotal =-10537.097 grad(E)=35.364 E(BOND)=2725.411 E(ANGL)=2173.250 | | E(DIHE)=1469.383 E(IMPR)=200.019 E(VDW )=552.555 E(ELEC)=-17705.851 | | E(HARM)=0.000 E(CDIH)=17.147 E(NCS )=0.000 E(NOE )=30.989 | | 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 700 steps ----------------------- | E(kin)+E(total)=546.757 E(kin)=71.598 temperature=4.888 | | Etotal =513.330 grad(E)=0.628 E(BOND)=81.309 E(ANGL)=92.516 | | E(DIHE)=18.431 E(IMPR)=17.038 E(VDW )=303.161 E(ELEC)=667.411 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=6.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2952.187 E(kin)=7230.741 temperature=493.647 | | Etotal =-10182.928 grad(E)=36.053 E(BOND)=2795.979 E(ANGL)=2181.672 | | E(DIHE)=1461.832 E(IMPR)=194.057 E(VDW )=611.213 E(ELEC)=-17482.256 | | E(HARM)=0.000 E(CDIH)=18.453 E(NCS )=0.000 E(NOE )=36.122 | | 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)=-2973.440 E(kin)=7325.310 temperature=500.104 | | Etotal =-10298.750 grad(E)=35.453 E(BOND)=2738.383 E(ANGL)=2142.660 | | E(DIHE)=1484.376 E(IMPR)=201.521 E(VDW )=574.164 E(ELEC)=-17490.480 | | E(HARM)=0.000 E(CDIH)=18.291 E(NCS )=0.000 E(NOE )=32.335 | | 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)=19.927 E(kin)=48.259 temperature=3.295 | | Etotal =49.475 grad(E)=0.299 E(BOND)=62.154 E(ANGL)=34.054 | | E(DIHE)=10.781 E(IMPR)=7.923 E(VDW )=29.894 E(ELEC)=40.758 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=4.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3217.055 E(kin)=7304.153 temperature=498.659 | | Etotal =-10521.208 grad(E)=35.370 E(BOND)=2726.276 E(ANGL)=2171.211 | | E(DIHE)=1470.382 E(IMPR)=200.119 E(VDW )=553.996 E(ELEC)=-17691.493 | | E(HARM)=0.000 E(CDIH)=17.224 E(NCS )=0.000 E(NOE )=31.079 | | 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 750 steps ----------------------- | E(kin)+E(total)=532.240 E(kin)=70.510 temperature=4.814 | | Etotal =499.638 grad(E)=0.612 E(BOND)=80.240 E(ANGL)=90.134 | | E(DIHE)=18.406 E(IMPR)=16.591 E(VDW )=293.033 E(ELEC)=647.100 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=6.658 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2957.277 E(kin)=7353.314 temperature=502.015 | | Etotal =-10310.591 grad(E)=35.525 E(BOND)=2643.301 E(ANGL)=2213.067 | | E(DIHE)=1440.394 E(IMPR)=191.397 E(VDW )=492.644 E(ELEC)=-17358.673 | | E(HARM)=0.000 E(CDIH)=23.314 E(NCS )=0.000 E(NOE )=43.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2942.285 E(kin)=7326.587 temperature=500.191 | | Etotal =-10268.872 grad(E)=35.482 E(BOND)=2732.684 E(ANGL)=2170.067 | | E(DIHE)=1443.002 E(IMPR)=200.109 E(VDW )=557.610 E(ELEC)=-17426.784 | | E(HARM)=0.000 E(CDIH)=19.921 E(NCS )=0.000 E(NOE )=34.520 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.553 E(kin)=45.116 temperature=3.080 | | Etotal =51.009 grad(E)=0.212 E(BOND)=43.414 E(ANGL)=40.895 | | E(DIHE)=5.144 E(IMPR)=7.390 E(VDW )=43.389 E(ELEC)=55.527 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=6.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3199.882 E(kin)=7305.555 temperature=498.755 | | Etotal =-10505.437 grad(E)=35.377 E(BOND)=2726.676 E(ANGL)=2171.140 | | E(DIHE)=1468.671 E(IMPR)=200.118 E(VDW )=554.222 E(ELEC)=-17674.949 | | E(HARM)=0.000 E(CDIH)=17.392 E(NCS )=0.000 E(NOE )=31.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=519.666 E(kin)=69.409 temperature=4.739 | | Etotal =487.780 grad(E)=0.596 E(BOND)=78.462 E(ANGL)=87.869 | | E(DIHE)=19.058 E(IMPR)=16.170 E(VDW )=283.937 E(ELEC)=629.973 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=6.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2854.208 E(kin)=7238.284 temperature=494.162 | | Etotal =-10092.492 grad(E)=35.959 E(BOND)=2732.386 E(ANGL)=2270.946 | | E(DIHE)=1470.653 E(IMPR)=209.736 E(VDW )=595.415 E(ELEC)=-17426.437 | | E(HARM)=0.000 E(CDIH)=17.321 E(NCS )=0.000 E(NOE )=37.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2898.314 E(kin)=7308.771 temperature=498.974 | | Etotal =-10207.084 grad(E)=35.506 E(BOND)=2739.457 E(ANGL)=2189.787 | | E(DIHE)=1458.412 E(IMPR)=207.887 E(VDW )=496.720 E(ELEC)=-17344.626 | | E(HARM)=0.000 E(CDIH)=17.444 E(NCS )=0.000 E(NOE )=27.836 | | 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)=32.784 E(kin)=40.983 temperature=2.798 | | Etotal =48.578 grad(E)=0.241 E(BOND)=46.781 E(ANGL)=43.789 | | E(DIHE)=9.177 E(IMPR)=8.037 E(VDW )=38.907 E(ELEC)=58.771 | | E(HARM)=0.000 E(CDIH)=4.431 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3182.143 E(kin)=7305.744 temperature=498.768 | | Etotal =-10487.886 grad(E)=35.384 E(BOND)=2727.428 E(ANGL)=2172.237 | | E(DIHE)=1468.067 E(IMPR)=200.575 E(VDW )=550.839 E(ELEC)=-17655.518 | | E(HARM)=0.000 E(CDIH)=17.395 E(NCS )=0.000 E(NOE )=31.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=509.181 E(kin)=68.071 temperature=4.647 | | Etotal =478.540 grad(E)=0.581 E(BOND)=77.019 E(ANGL)=86.017 | | E(DIHE)=18.778 E(IMPR)=15.913 E(VDW )=275.952 E(ELEC)=616.251 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=6.746 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2854.493 E(kin)=7386.756 temperature=504.299 | | Etotal =-10241.249 grad(E)=35.592 E(BOND)=2650.917 E(ANGL)=2211.947 | | E(DIHE)=1454.625 E(IMPR)=197.816 E(VDW )=635.553 E(ELEC)=-17434.305 | | E(HARM)=0.000 E(CDIH)=15.058 E(NCS )=0.000 E(NOE )=27.140 | | 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)=-2842.251 E(kin)=7327.671 temperature=500.265 | | Etotal =-10169.922 grad(E)=35.547 E(BOND)=2753.073 E(ANGL)=2204.934 | | E(DIHE)=1470.515 E(IMPR)=203.019 E(VDW )=652.747 E(ELEC)=-17502.839 | | E(HARM)=0.000 E(CDIH)=18.734 E(NCS )=0.000 E(NOE )=29.895 | | 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)=8.075 E(kin)=35.901 temperature=2.451 | | Etotal =37.021 grad(E)=0.242 E(BOND)=56.518 E(ANGL)=38.087 | | E(DIHE)=9.709 E(IMPR)=5.806 E(VDW )=29.671 E(ELEC)=52.445 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=5.649 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3163.260 E(kin)=7306.962 temperature=498.851 | | Etotal =-10470.222 grad(E)=35.393 E(BOND)=2728.853 E(ANGL)=2174.053 | | E(DIHE)=1468.203 E(IMPR)=200.711 E(VDW )=556.501 E(ELEC)=-17647.036 | | E(HARM)=0.000 E(CDIH)=17.470 E(NCS )=0.000 E(NOE )=31.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=500.926 E(kin)=66.881 temperature=4.566 | | Etotal =470.807 grad(E)=0.569 E(BOND)=76.252 E(ANGL)=84.407 | | E(DIHE)=18.401 E(IMPR)=15.535 E(VDW )=269.282 E(ELEC)=600.036 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=6.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2964.867 E(kin)=7346.479 temperature=501.549 | | Etotal =-10311.346 grad(E)=35.045 E(BOND)=2679.067 E(ANGL)=2131.049 | | E(DIHE)=1458.077 E(IMPR)=192.531 E(VDW )=442.028 E(ELEC)=-17259.357 | | E(HARM)=0.000 E(CDIH)=12.711 E(NCS )=0.000 E(NOE )=32.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2937.105 E(kin)=7335.841 temperature=500.823 | | Etotal =-10272.946 grad(E)=35.407 E(BOND)=2732.271 E(ANGL)=2157.516 | | E(DIHE)=1462.131 E(IMPR)=195.135 E(VDW )=530.519 E(ELEC)=-17398.196 | | E(HARM)=0.000 E(CDIH)=16.139 E(NCS )=0.000 E(NOE )=31.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.443 E(kin)=40.566 temperature=2.769 | | Etotal =40.558 grad(E)=0.311 E(BOND)=39.547 E(ANGL)=41.623 | | E(DIHE)=10.407 E(IMPR)=7.180 E(VDW )=54.815 E(ELEC)=78.952 | | E(HARM)=0.000 E(CDIH)=4.177 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 950 steps ----------------------------- | E(kin)+E(total)=-3151.357 E(kin)=7308.482 temperature=498.955 | | Etotal =-10459.839 grad(E)=35.394 E(BOND)=2729.033 E(ANGL)=2173.183 | | E(DIHE)=1467.884 E(IMPR)=200.417 E(VDW )=555.133 E(ELEC)=-17633.939 | | E(HARM)=0.000 E(CDIH)=17.400 E(NCS )=0.000 E(NOE )=31.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=490.201 E(kin)=66.074 temperature=4.511 | | Etotal =460.456 grad(E)=0.559 E(BOND)=74.774 E(ANGL)=82.791 | | E(DIHE)=18.119 E(IMPR)=15.261 E(VDW )=262.466 E(ELEC)=586.949 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=6.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2766.798 E(kin)=7406.423 temperature=505.641 | | Etotal =-10173.220 grad(E)=35.190 E(BOND)=2669.218 E(ANGL)=2160.107 | | E(DIHE)=1458.530 E(IMPR)=199.578 E(VDW )=408.035 E(ELEC)=-17118.678 | | E(HARM)=0.000 E(CDIH)=24.192 E(NCS )=0.000 E(NOE )=25.798 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2852.696 E(kin)=7299.939 temperature=498.372 | | Etotal =-10152.636 grad(E)=35.497 E(BOND)=2726.926 E(ANGL)=2211.665 | | E(DIHE)=1455.340 E(IMPR)=197.359 E(VDW )=467.208 E(ELEC)=-17253.154 | | E(HARM)=0.000 E(CDIH)=19.340 E(NCS )=0.000 E(NOE )=22.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.721 E(kin)=47.961 temperature=3.274 | | Etotal =73.283 grad(E)=0.314 E(BOND)=46.284 E(ANGL)=50.692 | | E(DIHE)=8.343 E(IMPR)=7.407 E(VDW )=48.360 E(ELEC)=76.564 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=3.775 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3136.424 E(kin)=7308.055 temperature=498.926 | | Etotal =-10444.479 grad(E)=35.399 E(BOND)=2728.927 E(ANGL)=2175.107 | | E(DIHE)=1467.257 E(IMPR)=200.264 E(VDW )=550.737 E(ELEC)=-17614.900 | | E(HARM)=0.000 E(CDIH)=17.497 E(NCS )=0.000 E(NOE )=30.633 | | 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 1000 steps ----------------------- | E(kin)+E(total)=482.426 E(kin)=65.315 temperature=4.459 | | Etotal =454.060 grad(E)=0.549 E(BOND)=73.614 E(ANGL)=81.917 | | E(DIHE)=17.968 E(IMPR)=14.982 E(VDW )=256.765 E(ELEC)=578.328 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=6.813 | | 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 631040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2858.837 E(kin)=7427.433 temperature=507.076 | | Etotal =-10286.270 grad(E)=34.817 E(BOND)=2612.561 E(ANGL)=2155.801 | | E(DIHE)=1454.426 E(IMPR)=204.197 E(VDW )=386.466 E(ELEC)=-17152.730 | | E(HARM)=0.000 E(CDIH)=19.227 E(NCS )=0.000 E(NOE )=33.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2802.780 E(kin)=7335.764 temperature=500.817 | | Etotal =-10138.544 grad(E)=35.499 E(BOND)=2717.853 E(ANGL)=2183.147 | | E(DIHE)=1458.421 E(IMPR)=204.368 E(VDW )=371.571 E(ELEC)=-17121.199 | | E(HARM)=0.000 E(CDIH)=20.629 E(NCS )=0.000 E(NOE )=26.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.476 E(kin)=44.952 temperature=3.069 | | Etotal =50.823 grad(E)=0.299 E(BOND)=50.169 E(ANGL)=45.963 | | E(DIHE)=14.035 E(IMPR)=6.020 E(VDW )=19.496 E(ELEC)=49.319 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=3.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3120.536 E(kin)=7309.374 temperature=499.016 | | Etotal =-10429.910 grad(E)=35.404 E(BOND)=2728.400 E(ANGL)=2175.490 | | E(DIHE)=1466.836 E(IMPR)=200.460 E(VDW )=542.205 E(ELEC)=-17591.390 | | E(HARM)=0.000 E(CDIH)=17.646 E(NCS )=0.000 E(NOE )=30.444 | | 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 1050 steps ----------------------- | E(kin)+E(total)=476.148 E(kin)=64.760 temperature=4.421 | | Etotal =448.018 grad(E)=0.541 E(BOND)=72.707 E(ANGL)=80.588 | | E(DIHE)=17.899 E(IMPR)=14.705 E(VDW )=253.501 E(ELEC)=574.201 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=6.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2756.230 E(kin)=7289.259 temperature=497.642 | | Etotal =-10045.490 grad(E)=35.665 E(BOND)=2740.683 E(ANGL)=2223.686 | | E(DIHE)=1452.685 E(IMPR)=199.924 E(VDW )=384.968 E(ELEC)=-17100.662 | | E(HARM)=0.000 E(CDIH)=11.319 E(NCS )=0.000 E(NOE )=41.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2819.642 E(kin)=7308.652 temperature=498.966 | | Etotal =-10128.295 grad(E)=35.423 E(BOND)=2716.512 E(ANGL)=2187.998 | | E(DIHE)=1452.071 E(IMPR)=196.724 E(VDW )=398.780 E(ELEC)=-17127.614 | | E(HARM)=0.000 E(CDIH)=16.167 E(NCS )=0.000 E(NOE )=31.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.824 E(kin)=47.617 temperature=3.251 | | Etotal =57.751 grad(E)=0.342 E(BOND)=42.111 E(ANGL)=43.623 | | E(DIHE)=12.671 E(IMPR)=5.059 E(VDW )=13.485 E(ELEC)=39.098 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=5.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3106.859 E(kin)=7309.342 temperature=499.013 | | Etotal =-10416.201 grad(E)=35.405 E(BOND)=2727.860 E(ANGL)=2176.058 | | E(DIHE)=1466.165 E(IMPR)=200.290 E(VDW )=535.686 E(ELEC)=-17570.310 | | E(HARM)=0.000 E(CDIH)=17.578 E(NCS )=0.000 E(NOE )=30.472 | | 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 1100 steps ----------------------- | E(kin)+E(total)=469.447 E(kin)=64.081 temperature=4.375 | | Etotal =442.375 grad(E)=0.533 E(BOND)=71.643 E(ANGL)=79.325 | | E(DIHE)=17.960 E(IMPR)=14.429 E(VDW )=249.484 E(ELEC)=569.317 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=6.684 | | 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 628878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2681.393 E(kin)=7270.904 temperature=496.389 | | Etotal =-9952.297 grad(E)=35.950 E(BOND)=2730.685 E(ANGL)=2218.657 | | E(DIHE)=1474.056 E(IMPR)=198.153 E(VDW )=344.044 E(ELEC)=-16968.850 | | E(HARM)=0.000 E(CDIH)=22.342 E(NCS )=0.000 E(NOE )=28.615 | | 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)=-2791.825 E(kin)=7315.548 temperature=499.437 | | Etotal =-10107.374 grad(E)=35.460 E(BOND)=2726.002 E(ANGL)=2163.289 | | E(DIHE)=1452.564 E(IMPR)=201.242 E(VDW )=377.265 E(ELEC)=-17076.043 | | E(HARM)=0.000 E(CDIH)=18.860 E(NCS )=0.000 E(NOE )=29.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.753 E(kin)=61.867 temperature=4.224 | | Etotal =91.340 grad(E)=0.335 E(BOND)=34.085 E(ANGL)=46.922 | | E(DIHE)=14.506 E(IMPR)=5.203 E(VDW )=32.326 E(ELEC)=94.163 | | E(HARM)=0.000 E(CDIH)=7.087 E(NCS )=0.000 E(NOE )=4.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3093.162 E(kin)=7309.611 temperature=499.032 | | Etotal =-10402.773 grad(E)=35.407 E(BOND)=2727.779 E(ANGL)=2175.503 | | E(DIHE)=1465.573 E(IMPR)=200.331 E(VDW )=528.798 E(ELEC)=-17548.820 | | E(HARM)=0.000 E(CDIH)=17.634 E(NCS )=0.000 E(NOE )=30.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=463.780 E(kin)=63.999 temperature=4.369 | | Etotal =437.626 grad(E)=0.526 E(BOND)=70.429 E(ANGL)=78.240 | | E(DIHE)=18.039 E(IMPR)=14.155 E(VDW )=246.222 E(ELEC)=566.193 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=6.602 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2667.184 E(kin)=7303.943 temperature=498.645 | | Etotal =-9971.127 grad(E)=35.693 E(BOND)=2752.709 E(ANGL)=2214.176 | | E(DIHE)=1464.730 E(IMPR)=204.211 E(VDW )=459.223 E(ELEC)=-17100.714 | | E(HARM)=0.000 E(CDIH)=13.088 E(NCS )=0.000 E(NOE )=21.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2670.515 E(kin)=7322.822 temperature=499.934 | | Etotal =-9993.337 grad(E)=35.630 E(BOND)=2741.407 E(ANGL)=2181.197 | | E(DIHE)=1480.850 E(IMPR)=192.929 E(VDW )=420.939 E(ELEC)=-17058.272 | | E(HARM)=0.000 E(CDIH)=18.953 E(NCS )=0.000 E(NOE )=28.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.390 E(kin)=47.560 temperature=3.247 | | Etotal =55.241 grad(E)=0.345 E(BOND)=46.592 E(ANGL)=33.243 | | E(DIHE)=7.662 E(IMPR)=7.139 E(VDW )=35.955 E(ELEC)=48.646 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=7.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3075.552 E(kin)=7310.162 temperature=499.069 | | Etotal =-10385.713 grad(E)=35.417 E(BOND)=2728.347 E(ANGL)=2175.740 | | E(DIHE)=1466.210 E(IMPR)=200.023 E(VDW )=524.304 E(ELEC)=-17528.380 | | E(HARM)=0.000 E(CDIH)=17.689 E(NCS )=0.000 E(NOE )=30.354 | | 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 1200 steps ----------------------- | E(kin)+E(total)=461.845 E(kin)=63.454 temperature=4.332 | | Etotal =436.300 grad(E)=0.522 E(BOND)=69.652 E(ANGL)=76.901 | | E(DIHE)=17.989 E(IMPR)=14.011 E(VDW )=242.111 E(ELEC)=562.961 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=6.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2727.433 E(kin)=7293.883 temperature=497.958 | | Etotal =-10021.316 grad(E)=35.824 E(BOND)=2784.279 E(ANGL)=2185.149 | | E(DIHE)=1464.779 E(IMPR)=192.735 E(VDW )=456.622 E(ELEC)=-17159.294 | | E(HARM)=0.000 E(CDIH)=28.827 E(NCS )=0.000 E(NOE )=25.588 | | 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)=-2699.226 E(kin)=7331.466 temperature=500.524 | | Etotal =-10030.692 grad(E)=35.633 E(BOND)=2738.965 E(ANGL)=2183.386 | | E(DIHE)=1456.936 E(IMPR)=205.173 E(VDW )=408.587 E(ELEC)=-17071.354 | | E(HARM)=0.000 E(CDIH)=19.303 E(NCS )=0.000 E(NOE )=28.313 | | 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)=23.324 E(kin)=25.840 temperature=1.764 | | Etotal =32.519 grad(E)=0.153 E(BOND)=44.594 E(ANGL)=27.192 | | E(DIHE)=8.432 E(IMPR)=8.137 E(VDW )=53.418 E(ELEC)=56.237 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=2.515 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3060.499 E(kin)=7311.014 temperature=499.128 | | Etotal =-10371.513 grad(E)=35.425 E(BOND)=2728.771 E(ANGL)=2176.046 | | E(DIHE)=1465.839 E(IMPR)=200.229 E(VDW )=519.675 E(ELEC)=-17510.099 | | E(HARM)=0.000 E(CDIH)=17.754 E(NCS )=0.000 E(NOE )=30.272 | | 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 1250 steps ----------------------- | E(kin)+E(total)=458.507 E(kin)=62.526 temperature=4.269 | | Etotal =433.157 grad(E)=0.514 E(BOND)=68.857 E(ANGL)=75.558 | | E(DIHE)=17.799 E(IMPR)=13.861 E(VDW )=238.540 E(ELEC)=558.923 | | E(HARM)=0.000 E(CDIH)=5.208 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 | ------------------------------------------------------------------------------- NBONDS: found 628512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2702.240 E(kin)=7308.157 temperature=498.933 | | Etotal =-10010.397 grad(E)=35.659 E(BOND)=2790.036 E(ANGL)=2207.345 | | E(DIHE)=1449.127 E(IMPR)=205.579 E(VDW )=510.209 E(ELEC)=-17216.680 | | E(HARM)=0.000 E(CDIH)=15.432 E(NCS )=0.000 E(NOE )=28.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2698.483 E(kin)=7320.528 temperature=499.777 | | Etotal =-10019.011 grad(E)=35.598 E(BOND)=2731.526 E(ANGL)=2218.680 | | E(DIHE)=1461.336 E(IMPR)=208.191 E(VDW )=470.370 E(ELEC)=-17157.964 | | E(HARM)=0.000 E(CDIH)=19.853 E(NCS )=0.000 E(NOE )=28.998 | | 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)=21.165 E(kin)=34.204 temperature=2.335 | | Etotal =37.386 grad(E)=0.207 E(BOND)=55.781 E(ANGL)=25.231 | | E(DIHE)=6.517 E(IMPR)=7.526 E(VDW )=44.221 E(ELEC)=56.519 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=3.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3046.575 E(kin)=7311.380 temperature=499.153 | | Etotal =-10357.955 grad(E)=35.432 E(BOND)=2728.877 E(ANGL)=2177.686 | | E(DIHE)=1465.666 E(IMPR)=200.535 E(VDW )=517.779 E(ELEC)=-17496.556 | | E(HARM)=0.000 E(CDIH)=17.834 E(NCS )=0.000 E(NOE )=30.223 | | 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 1300 steps ----------------------- | E(kin)+E(total)=454.980 E(kin)=61.705 temperature=4.213 | | Etotal =430.184 grad(E)=0.507 E(BOND)=68.402 E(ANGL)=74.707 | | E(DIHE)=17.521 E(IMPR)=13.757 E(VDW )=234.260 E(ELEC)=552.348 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=6.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2748.525 E(kin)=7265.394 temperature=496.013 | | Etotal =-10013.919 grad(E)=35.312 E(BOND)=2705.962 E(ANGL)=2199.908 | | E(DIHE)=1438.123 E(IMPR)=222.890 E(VDW )=380.408 E(ELEC)=-16998.981 | | E(HARM)=0.000 E(CDIH)=20.981 E(NCS )=0.000 E(NOE )=16.790 | | 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)=-2694.803 E(kin)=7327.699 temperature=500.267 | | Etotal =-10022.502 grad(E)=35.597 E(BOND)=2713.726 E(ANGL)=2189.336 | | E(DIHE)=1445.984 E(IMPR)=221.280 E(VDW )=449.483 E(ELEC)=-17082.529 | | E(HARM)=0.000 E(CDIH)=19.017 E(NCS )=0.000 E(NOE )=21.200 | | 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)=24.895 E(kin)=38.929 temperature=2.658 | | Etotal =45.923 grad(E)=0.231 E(BOND)=37.527 E(ANGL)=34.243 | | E(DIHE)=8.525 E(IMPR)=5.941 E(VDW )=51.977 E(ELEC)=69.908 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=5.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3033.546 E(kin)=7311.984 temperature=499.194 | | Etotal =-10345.531 grad(E)=35.438 E(BOND)=2728.316 E(ANGL)=2178.117 | | E(DIHE)=1464.937 E(IMPR)=201.304 E(VDW )=515.249 E(ELEC)=-17481.221 | | E(HARM)=0.000 E(CDIH)=17.878 E(NCS )=0.000 E(NOE )=29.889 | | 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 1350 steps ----------------------- | E(kin)+E(total)=451.416 E(kin)=61.091 temperature=4.171 | | Etotal =426.961 grad(E)=0.500 E(BOND)=67.572 E(ANGL)=73.639 | | E(DIHE)=17.667 E(IMPR)=14.104 E(VDW )=230.460 E(ELEC)=547.799 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=6.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2603.238 E(kin)=7348.403 temperature=501.680 | | Etotal =-9951.641 grad(E)=35.430 E(BOND)=2700.955 E(ANGL)=2209.474 | | E(DIHE)=1423.542 E(IMPR)=188.907 E(VDW )=436.712 E(ELEC)=-16965.437 | | E(HARM)=0.000 E(CDIH)=21.629 E(NCS )=0.000 E(NOE )=32.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2680.532 E(kin)=7308.364 temperature=498.947 | | Etotal =-9988.896 grad(E)=35.584 E(BOND)=2716.842 E(ANGL)=2157.611 | | E(DIHE)=1428.310 E(IMPR)=213.996 E(VDW )=419.931 E(ELEC)=-16973.111 | | E(HARM)=0.000 E(CDIH)=18.248 E(NCS )=0.000 E(NOE )=29.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.525 E(kin)=49.314 temperature=3.367 | | Etotal =56.926 grad(E)=0.196 E(BOND)=52.127 E(ANGL)=29.624 | | E(DIHE)=11.115 E(IMPR)=9.537 E(VDW )=17.835 E(ELEC)=33.629 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=7.537 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3020.939 E(kin)=7311.855 temperature=499.185 | | Etotal =-10332.794 grad(E)=35.443 E(BOND)=2727.906 E(ANGL)=2177.385 | | E(DIHE)=1463.629 E(IMPR)=201.757 E(VDW )=511.845 E(ELEC)=-17463.074 | | E(HARM)=0.000 E(CDIH)=17.891 E(NCS )=0.000 E(NOE )=29.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=448.129 E(kin)=60.713 temperature=4.145 | | Etotal =424.595 grad(E)=0.493 E(BOND)=67.115 E(ANGL)=72.628 | | E(DIHE)=18.751 E(IMPR)=14.163 E(VDW )=227.022 E(ELEC)=546.167 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=6.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2574.103 E(kin)=7229.603 temperature=493.570 | | Etotal =-9803.706 grad(E)=35.974 E(BOND)=2770.251 E(ANGL)=2255.079 | | E(DIHE)=1439.622 E(IMPR)=202.918 E(VDW )=361.553 E(ELEC)=-16895.729 | | E(HARM)=0.000 E(CDIH)=25.316 E(NCS )=0.000 E(NOE )=37.284 | | 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)=-2582.561 E(kin)=7318.913 temperature=499.667 | | Etotal =-9901.474 grad(E)=35.641 E(BOND)=2722.565 E(ANGL)=2196.778 | | E(DIHE)=1436.048 E(IMPR)=200.376 E(VDW )=403.784 E(ELEC)=-16909.555 | | E(HARM)=0.000 E(CDIH)=23.169 E(NCS )=0.000 E(NOE )=25.361 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.065 E(kin)=49.473 temperature=3.378 | | Etotal =49.659 grad(E)=0.181 E(BOND)=45.533 E(ANGL)=30.817 | | E(DIHE)=7.633 E(IMPR)=4.528 E(VDW )=33.596 E(ELEC)=35.992 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=6.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3005.822 E(kin)=7312.098 temperature=499.202 | | Etotal =-10317.921 grad(E)=35.450 E(BOND)=2727.722 E(ANGL)=2178.054 | | E(DIHE)=1462.678 E(IMPR)=201.709 E(VDW )=508.119 E(ELEC)=-17443.988 | | E(HARM)=0.000 E(CDIH)=18.073 E(NCS )=0.000 E(NOE )=29.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=447.558 E(kin)=60.374 temperature=4.122 | | Etotal =424.668 grad(E)=0.487 E(BOND)=66.495 E(ANGL)=71.681 | | E(DIHE)=19.152 E(IMPR)=13.945 E(VDW )=224.031 E(ELEC)=546.129 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=6.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2711.908 E(kin)=7395.970 temperature=504.928 | | Etotal =-10107.877 grad(E)=35.220 E(BOND)=2627.130 E(ANGL)=2137.906 | | E(DIHE)=1428.453 E(IMPR)=194.149 E(VDW )=320.630 E(ELEC)=-16880.995 | | E(HARM)=0.000 E(CDIH)=16.517 E(NCS )=0.000 E(NOE )=48.333 | | 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)=-2675.070 E(kin)=7344.212 temperature=501.394 | | Etotal =-10019.282 grad(E)=35.468 E(BOND)=2701.861 E(ANGL)=2167.045 | | E(DIHE)=1438.882 E(IMPR)=196.742 E(VDW )=315.276 E(ELEC)=-16886.737 | | E(HARM)=0.000 E(CDIH)=16.398 E(NCS )=0.000 E(NOE )=31.251 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.106 E(kin)=51.998 temperature=3.550 | | Etotal =73.678 grad(E)=0.225 E(BOND)=45.381 E(ANGL)=29.632 | | E(DIHE)=7.160 E(IMPR)=6.916 E(VDW )=22.848 E(ELEC)=37.658 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=7.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2994.797 E(kin)=7313.169 temperature=499.275 | | Etotal =-10307.966 grad(E)=35.451 E(BOND)=2726.860 E(ANGL)=2177.687 | | E(DIHE)=1461.884 E(IMPR)=201.544 E(VDW )=501.691 E(ELEC)=-17425.413 | | E(HARM)=0.000 E(CDIH)=18.018 E(NCS )=0.000 E(NOE )=29.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=444.197 E(kin)=60.390 temperature=4.123 | | Etotal =421.173 grad(E)=0.481 E(BOND)=66.063 E(ANGL)=70.711 | | E(DIHE)=19.353 E(IMPR)=13.797 E(VDW )=223.008 E(ELEC)=546.231 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=6.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2754.777 E(kin)=7327.636 temperature=500.262 | | Etotal =-10082.413 grad(E)=35.294 E(BOND)=2710.328 E(ANGL)=2179.572 | | E(DIHE)=1442.307 E(IMPR)=197.785 E(VDW )=365.179 E(ELEC)=-17026.483 | | E(HARM)=0.000 E(CDIH)=14.003 E(NCS )=0.000 E(NOE )=34.898 | | 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)=-2724.314 E(kin)=7327.266 temperature=500.237 | | Etotal =-10051.579 grad(E)=35.354 E(BOND)=2694.058 E(ANGL)=2186.048 | | E(DIHE)=1436.106 E(IMPR)=198.367 E(VDW )=375.970 E(ELEC)=-16991.962 | | E(HARM)=0.000 E(CDIH)=18.883 E(NCS )=0.000 E(NOE )=30.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.972 E(kin)=34.309 temperature=2.342 | | Etotal =35.267 grad(E)=0.186 E(BOND)=34.307 E(ANGL)=31.728 | | E(DIHE)=15.500 E(IMPR)=9.756 E(VDW )=54.719 E(ELEC)=58.556 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=7.316 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2986.072 E(kin)=7313.624 temperature=499.306 | | Etotal =-10299.695 grad(E)=35.447 E(BOND)=2725.802 E(ANGL)=2177.956 | | E(DIHE)=1461.053 E(IMPR)=201.441 E(VDW )=497.635 E(ELEC)=-17411.430 | | E(HARM)=0.000 E(CDIH)=18.046 E(NCS )=0.000 E(NOE )=29.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=439.582 E(kin)=59.778 temperature=4.081 | | Etotal =416.841 grad(E)=0.474 E(BOND)=65.537 E(ANGL)=69.810 | | E(DIHE)=19.773 E(IMPR)=13.697 E(VDW )=220.722 E(ELEC)=542.881 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2842.369 E(kin)=7247.123 temperature=494.766 | | Etotal =-10089.493 grad(E)=35.551 E(BOND)=2738.477 E(ANGL)=2158.831 | | E(DIHE)=1430.038 E(IMPR)=215.230 E(VDW )=508.635 E(ELEC)=-17192.975 | | E(HARM)=0.000 E(CDIH)=8.562 E(NCS )=0.000 E(NOE )=43.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2782.785 E(kin)=7333.860 temperature=500.687 | | Etotal =-10116.645 grad(E)=35.252 E(BOND)=2687.854 E(ANGL)=2141.433 | | E(DIHE)=1436.473 E(IMPR)=199.900 E(VDW )=458.536 E(ELEC)=-17095.758 | | E(HARM)=0.000 E(CDIH)=18.179 E(NCS )=0.000 E(NOE )=36.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.277 E(kin)=41.224 temperature=2.814 | | Etotal =50.804 grad(E)=0.178 E(BOND)=33.375 E(ANGL)=24.101 | | E(DIHE)=7.271 E(IMPR)=4.687 E(VDW )=46.964 E(ELEC)=65.007 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=3.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2979.719 E(kin)=7314.256 temperature=499.349 | | Etotal =-10293.975 grad(E)=35.441 E(BOND)=2724.616 E(ANGL)=2176.815 | | E(DIHE)=1460.285 E(IMPR)=201.393 E(VDW )=496.413 E(ELEC)=-17401.566 | | E(HARM)=0.000 E(CDIH)=18.050 E(NCS )=0.000 E(NOE )=30.018 | | 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 1600 steps ----------------------- | E(kin)+E(total)=434.138 E(kin)=59.391 temperature=4.055 | | Etotal =411.609 grad(E)=0.469 E(BOND)=65.110 E(ANGL)=69.135 | | E(DIHE)=19.967 E(IMPR)=13.509 E(VDW )=217.511 E(ELEC)=537.269 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=6.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2782.887 E(kin)=7341.346 temperature=501.198 | | Etotal =-10124.234 grad(E)=35.179 E(BOND)=2672.187 E(ANGL)=2139.085 | | E(DIHE)=1429.448 E(IMPR)=199.980 E(VDW )=443.776 E(ELEC)=-17064.425 | | E(HARM)=0.000 E(CDIH)=19.284 E(NCS )=0.000 E(NOE )=36.429 | | 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)=-2792.940 E(kin)=7317.698 temperature=499.584 | | Etotal =-10110.638 grad(E)=35.211 E(BOND)=2678.533 E(ANGL)=2122.363 | | E(DIHE)=1428.037 E(IMPR)=204.775 E(VDW )=475.691 E(ELEC)=-17066.115 | | E(HARM)=0.000 E(CDIH)=16.599 E(NCS )=0.000 E(NOE )=29.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.314 E(kin)=37.358 temperature=2.550 | | Etotal =43.262 grad(E)=0.154 E(BOND)=29.049 E(ANGL)=38.696 | | E(DIHE)=7.560 E(IMPR)=4.696 E(VDW )=60.378 E(ELEC)=68.575 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=4.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2974.059 E(kin)=7314.360 temperature=499.356 | | Etotal =-10288.419 grad(E)=35.434 E(BOND)=2723.220 E(ANGL)=2175.165 | | E(DIHE)=1459.308 E(IMPR)=201.496 E(VDW )=495.785 E(ELEC)=-17391.400 | | E(HARM)=0.000 E(CDIH)=18.006 E(NCS )=0.000 E(NOE )=30.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=428.741 E(kin)=58.847 temperature=4.018 | | Etotal =406.610 grad(E)=0.465 E(BOND)=64.798 E(ANGL)=69.046 | | E(DIHE)=20.467 E(IMPR)=13.341 E(VDW )=214.477 E(ELEC)=532.316 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=6.762 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2710.799 E(kin)=7324.912 temperature=500.076 | | Etotal =-10035.711 grad(E)=35.286 E(BOND)=2626.245 E(ANGL)=2244.753 | | E(DIHE)=1416.284 E(IMPR)=186.640 E(VDW )=387.087 E(ELEC)=-16932.191 | | E(HARM)=0.000 E(CDIH)=16.113 E(NCS )=0.000 E(NOE )=19.358 | | 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)=-2731.120 E(kin)=7314.611 temperature=499.373 | | Etotal =-10045.731 grad(E)=35.274 E(BOND)=2685.053 E(ANGL)=2149.067 | | E(DIHE)=1431.280 E(IMPR)=199.653 E(VDW )=406.451 E(ELEC)=-16963.981 | | E(HARM)=0.000 E(CDIH)=18.472 E(NCS )=0.000 E(NOE )=28.274 | | 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)=26.982 E(kin)=36.924 temperature=2.521 | | Etotal =40.042 grad(E)=0.208 E(BOND)=40.026 E(ANGL)=36.622 | | E(DIHE)=10.215 E(IMPR)=5.152 E(VDW )=35.497 E(ELEC)=56.632 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=3.699 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2966.914 E(kin)=7314.368 temperature=499.357 | | Etotal =-10281.282 grad(E)=35.430 E(BOND)=2722.097 E(ANGL)=2174.397 | | E(DIHE)=1458.483 E(IMPR)=201.441 E(VDW )=493.158 E(ELEC)=-17378.829 | | E(HARM)=0.000 E(CDIH)=18.019 E(NCS )=0.000 E(NOE )=29.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=424.404 E(kin)=58.320 temperature=3.982 | | Etotal =402.738 grad(E)=0.460 E(BOND)=64.529 E(ANGL)=68.455 | | E(DIHE)=20.786 E(IMPR)=13.176 E(VDW )=211.925 E(ELEC)=529.467 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=6.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2707.000 E(kin)=7263.804 temperature=495.905 | | Etotal =-9970.804 grad(E)=35.665 E(BOND)=2632.425 E(ANGL)=2244.394 | | E(DIHE)=1445.352 E(IMPR)=216.755 E(VDW )=530.534 E(ELEC)=-17085.248 | | E(HARM)=0.000 E(CDIH)=14.919 E(NCS )=0.000 E(NOE )=30.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2695.421 E(kin)=7323.018 temperature=499.947 | | Etotal =-10018.439 grad(E)=35.298 E(BOND)=2685.378 E(ANGL)=2160.302 | | E(DIHE)=1450.936 E(IMPR)=205.519 E(VDW )=464.353 E(ELEC)=-17028.619 | | E(HARM)=0.000 E(CDIH)=16.050 E(NCS )=0.000 E(NOE )=27.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.681 E(kin)=32.919 temperature=2.247 | | Etotal =35.954 grad(E)=0.276 E(BOND)=37.047 E(ANGL)=41.810 | | E(DIHE)=16.601 E(IMPR)=7.458 E(VDW )=31.139 E(ELEC)=41.037 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=4.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2959.157 E(kin)=7314.615 temperature=499.373 | | Etotal =-10273.772 grad(E)=35.426 E(BOND)=2721.048 E(ANGL)=2173.995 | | E(DIHE)=1458.268 E(IMPR)=201.558 E(VDW )=492.335 E(ELEC)=-17368.823 | | E(HARM)=0.000 E(CDIH)=17.963 E(NCS )=0.000 E(NOE )=29.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=420.742 E(kin)=57.768 temperature=3.944 | | Etotal =399.397 grad(E)=0.456 E(BOND)=64.200 E(ANGL)=67.879 | | E(DIHE)=20.716 E(IMPR)=13.066 E(VDW )=208.997 E(ELEC)=525.146 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=6.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2739.223 E(kin)=7288.006 temperature=497.557 | | Etotal =-10027.229 grad(E)=35.478 E(BOND)=2641.675 E(ANGL)=2168.466 | | E(DIHE)=1445.916 E(IMPR)=210.028 E(VDW )=403.410 E(ELEC)=-16948.835 | | E(HARM)=0.000 E(CDIH)=18.800 E(NCS )=0.000 E(NOE )=33.312 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2754.990 E(kin)=7329.162 temperature=500.367 | | Etotal =-10084.152 grad(E)=35.195 E(BOND)=2667.235 E(ANGL)=2144.943 | | E(DIHE)=1444.122 E(IMPR)=217.132 E(VDW )=439.693 E(ELEC)=-17041.767 | | E(HARM)=0.000 E(CDIH)=18.211 E(NCS )=0.000 E(NOE )=26.279 | | 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)=37.139 E(kin)=59.832 temperature=4.085 | | Etotal =69.608 grad(E)=0.537 E(BOND)=49.194 E(ANGL)=42.635 | | E(DIHE)=5.937 E(IMPR)=6.153 E(VDW )=30.732 E(ELEC)=44.747 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=4.725 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2953.486 E(kin)=7315.019 temperature=499.401 | | Etotal =-10268.505 grad(E)=35.420 E(BOND)=2719.553 E(ANGL)=2173.188 | | E(DIHE)=1457.875 E(IMPR)=201.990 E(VDW )=490.873 E(ELEC)=-17359.738 | | E(HARM)=0.000 E(CDIH)=17.970 E(NCS )=0.000 E(NOE )=29.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=416.258 E(kin)=57.876 temperature=3.951 | | Etotal =395.212 grad(E)=0.460 E(BOND)=64.441 E(ANGL)=67.475 | | E(DIHE)=20.582 E(IMPR)=13.175 E(VDW )=206.319 E(ELEC)=520.636 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=6.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2680.356 E(kin)=7262.803 temperature=495.836 | | Etotal =-9943.158 grad(E)=35.346 E(BOND)=2686.670 E(ANGL)=2129.274 | | E(DIHE)=1454.190 E(IMPR)=216.406 E(VDW )=379.572 E(ELEC)=-16863.011 | | E(HARM)=0.000 E(CDIH)=21.875 E(NCS )=0.000 E(NOE )=31.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2709.867 E(kin)=7315.430 temperature=499.429 | | Etotal =-10025.296 grad(E)=35.316 E(BOND)=2685.178 E(ANGL)=2159.807 | | E(DIHE)=1437.784 E(IMPR)=209.308 E(VDW )=369.637 E(ELEC)=-16935.886 | | E(HARM)=0.000 E(CDIH)=17.371 E(NCS )=0.000 E(NOE )=31.504 | | 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)=22.226 E(kin)=49.968 temperature=3.411 | | Etotal =53.383 grad(E)=0.357 E(BOND)=36.329 E(ANGL)=44.979 | | E(DIHE)=9.338 E(IMPR)=4.007 E(VDW )=19.149 E(ELEC)=48.139 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=2.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2946.901 E(kin)=7315.030 temperature=499.402 | | Etotal =-10261.931 grad(E)=35.417 E(BOND)=2718.624 E(ANGL)=2172.826 | | E(DIHE)=1457.332 E(IMPR)=202.188 E(VDW )=487.596 E(ELEC)=-17348.283 | | E(HARM)=0.000 E(CDIH)=17.954 E(NCS )=0.000 E(NOE )=29.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=412.506 E(kin)=57.676 temperature=3.938 | | Etotal =391.923 grad(E)=0.458 E(BOND)=64.087 E(ANGL)=67.002 | | E(DIHE)=20.619 E(IMPR)=13.066 E(VDW )=204.483 E(ELEC)=518.192 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=6.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2735.936 E(kin)=7298.096 temperature=498.246 | | Etotal =-10034.031 grad(E)=35.299 E(BOND)=2727.050 E(ANGL)=2102.587 | | E(DIHE)=1478.267 E(IMPR)=203.064 E(VDW )=403.264 E(ELEC)=-16997.028 | | E(HARM)=0.000 E(CDIH)=14.676 E(NCS )=0.000 E(NOE )=34.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2661.574 E(kin)=7331.650 temperature=500.536 | | Etotal =-9993.224 grad(E)=35.371 E(BOND)=2684.995 E(ANGL)=2151.205 | | E(DIHE)=1464.649 E(IMPR)=209.909 E(VDW )=370.779 E(ELEC)=-16924.662 | | E(HARM)=0.000 E(CDIH)=18.506 E(NCS )=0.000 E(NOE )=31.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.709 E(kin)=50.552 temperature=3.451 | | Etotal =66.719 grad(E)=0.296 E(BOND)=49.116 E(ANGL)=38.539 | | E(DIHE)=6.818 E(IMPR)=5.867 E(VDW )=20.229 E(ELEC)=52.196 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=1.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2939.393 E(kin)=7315.467 temperature=499.432 | | Etotal =-10254.860 grad(E)=35.416 E(BOND)=2717.739 E(ANGL)=2172.257 | | E(DIHE)=1457.524 E(IMPR)=202.391 E(VDW )=484.522 E(ELEC)=-17337.135 | | E(HARM)=0.000 E(CDIH)=17.968 E(NCS )=0.000 E(NOE )=29.872 | | 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 1900 steps ----------------------- | E(kin)+E(total)=409.650 E(kin)=57.562 temperature=3.930 | | Etotal =389.267 grad(E)=0.455 E(BOND)=63.965 E(ANGL)=66.499 | | E(DIHE)=20.410 E(IMPR)=12.987 E(VDW )=202.666 E(ELEC)=515.874 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=6.484 | | 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 631553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2681.204 E(kin)=7222.656 temperature=493.095 | | Etotal =-9903.861 grad(E)=35.375 E(BOND)=2737.185 E(ANGL)=2159.379 | | E(DIHE)=1474.830 E(IMPR)=215.959 E(VDW )=443.877 E(ELEC)=-16977.590 | | E(HARM)=0.000 E(CDIH)=11.800 E(NCS )=0.000 E(NOE )=30.699 | | 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)=-2751.036 E(kin)=7314.426 temperature=499.361 | | Etotal =-10065.462 grad(E)=35.225 E(BOND)=2675.443 E(ANGL)=2119.614 | | E(DIHE)=1470.374 E(IMPR)=206.117 E(VDW )=439.242 E(ELEC)=-17021.751 | | E(HARM)=0.000 E(CDIH)=13.470 E(NCS )=0.000 E(NOE )=32.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.767 E(kin)=48.993 temperature=3.345 | | Etotal =58.696 grad(E)=0.254 E(BOND)=46.964 E(ANGL)=33.313 | | E(DIHE)=9.724 E(IMPR)=10.064 E(VDW )=26.813 E(ELEC)=54.803 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=4.674 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2934.563 E(kin)=7315.441 temperature=499.430 | | Etotal =-10250.004 grad(E)=35.411 E(BOND)=2716.655 E(ANGL)=2170.907 | | E(DIHE)=1457.854 E(IMPR)=202.487 E(VDW )=483.361 E(ELEC)=-17329.048 | | E(HARM)=0.000 E(CDIH)=17.853 E(NCS )=0.000 E(NOE )=29.928 | | 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 1950 steps ----------------------- | E(kin)+E(total)=405.471 E(kin)=57.358 temperature=3.916 | | Etotal =385.523 grad(E)=0.452 E(BOND)=63.936 E(ANGL)=66.381 | | E(DIHE)=20.308 E(IMPR)=12.934 E(VDW )=200.225 E(ELEC)=511.727 | | E(HARM)=0.000 E(CDIH)=5.170 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 | ------------------------------------------------------------------------------- NBONDS: found 631839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2718.988 E(kin)=7359.195 temperature=502.417 | | Etotal =-10078.182 grad(E)=35.233 E(BOND)=2700.045 E(ANGL)=2136.378 | | E(DIHE)=1444.052 E(IMPR)=195.636 E(VDW )=421.513 E(ELEC)=-17029.811 | | E(HARM)=0.000 E(CDIH)=19.178 E(NCS )=0.000 E(NOE )=34.828 | | 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)=-2676.555 E(kin)=7332.991 temperature=500.628 | | Etotal =-10009.546 grad(E)=35.281 E(BOND)=2676.234 E(ANGL)=2154.304 | | E(DIHE)=1452.339 E(IMPR)=211.714 E(VDW )=414.734 E(ELEC)=-16967.947 | | E(HARM)=0.000 E(CDIH)=16.455 E(NCS )=0.000 E(NOE )=32.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.950 E(kin)=38.508 temperature=2.629 | | Etotal =44.584 grad(E)=0.213 E(BOND)=37.315 E(ANGL)=36.720 | | E(DIHE)=9.166 E(IMPR)=4.916 E(VDW )=25.265 E(ELEC)=48.698 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=3.118 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2928.113 E(kin)=7315.879 temperature=499.460 | | Etotal =-10243.992 grad(E)=35.407 E(BOND)=2715.644 E(ANGL)=2170.492 | | E(DIHE)=1457.716 E(IMPR)=202.718 E(VDW )=481.645 E(ELEC)=-17320.021 | | E(HARM)=0.000 E(CDIH)=17.818 E(NCS )=0.000 E(NOE )=29.995 | | 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 2000 steps ----------------------- | E(kin)+E(total)=402.406 E(kin)=57.029 temperature=3.893 | | Etotal =382.585 grad(E)=0.448 E(BOND)=63.720 E(ANGL)=65.854 | | E(DIHE)=20.124 E(IMPR)=12.875 E(VDW )=198.037 E(ELEC)=508.484 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=6.405 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4914 SELRPN: 0 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : -0.04836 -0.02514 -0.04099 ang. mom. [amu A/ps] :-176952.04113 325083.04182 46105.66681 kin. ener. [Kcal/mol] : 1.36559 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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 12634 exclusions, 4287 interactions(1-4) and 8347 GB exclusions NBONDS: found 632167 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)=-438.632 E(kin)=7207.877 temperature=492.086 | | Etotal =-7646.509 grad(E)=46.085 E(BOND)=4038.558 E(ANGL)=2188.582 | | E(DIHE)=2406.753 E(IMPR)=273.891 E(VDW )=421.513 E(ELEC)=-17029.811 | | E(HARM)=0.000 E(CDIH)=19.178 E(NCS )=0.000 E(NOE )=34.828 | | 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 631949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1657.718 E(kin)=7359.403 temperature=502.431 | | Etotal =-9017.121 grad(E)=39.396 E(BOND)=2820.285 E(ANGL)=2068.540 | | E(DIHE)=2298.138 E(IMPR)=245.678 E(VDW )=429.424 E(ELEC)=-16928.071 | | E(HARM)=0.000 E(CDIH)=12.427 E(NCS )=0.000 E(NOE )=36.458 | | 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)=-1404.282 E(kin)=7465.429 temperature=509.670 | | Etotal =-8869.711 grad(E)=40.330 E(BOND)=2942.362 E(ANGL)=2091.055 | | E(DIHE)=2333.441 E(IMPR)=255.832 E(VDW )=391.286 E(ELEC)=-16933.928 | | E(HARM)=0.000 E(CDIH)=20.237 E(NCS )=0.000 E(NOE )=30.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=294.253 E(kin)=229.478 temperature=15.667 | | Etotal =193.955 grad(E)=1.297 E(BOND)=149.410 E(ANGL)=70.780 | | E(DIHE)=30.600 E(IMPR)=12.650 E(VDW )=20.264 E(ELEC)=58.918 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=5.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1568.895 E(kin)=7445.797 temperature=508.329 | | Etotal =-9014.692 grad(E)=39.291 E(BOND)=2768.804 E(ANGL)=2034.067 | | E(DIHE)=2293.817 E(IMPR)=252.265 E(VDW )=396.399 E(ELEC)=-16820.043 | | E(HARM)=0.000 E(CDIH)=23.458 E(NCS )=0.000 E(NOE )=36.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1626.350 E(kin)=7314.370 temperature=499.357 | | Etotal =-8940.720 grad(E)=39.914 E(BOND)=2869.601 E(ANGL)=2079.221 | | E(DIHE)=2296.921 E(IMPR)=255.663 E(VDW )=434.582 E(ELEC)=-16932.232 | | E(HARM)=0.000 E(CDIH)=18.998 E(NCS )=0.000 E(NOE )=36.526 | | 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)=37.403 E(kin)=60.677 temperature=4.142 | | Etotal =73.419 grad(E)=0.439 E(BOND)=69.063 E(ANGL)=54.627 | | E(DIHE)=11.275 E(IMPR)=3.864 E(VDW )=16.012 E(ELEC)=50.016 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=4.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1515.316 E(kin)=7389.900 temperature=504.513 | | Etotal =-8905.215 grad(E)=40.122 E(BOND)=2905.981 E(ANGL)=2085.138 | | E(DIHE)=2315.181 E(IMPR)=255.747 E(VDW )=412.934 E(ELEC)=-16933.080 | | E(HARM)=0.000 E(CDIH)=19.618 E(NCS )=0.000 E(NOE )=33.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=237.319 E(kin)=184.053 temperature=12.565 | | Etotal =150.881 grad(E)=0.990 E(BOND)=121.943 E(ANGL)=63.498 | | E(DIHE)=29.414 E(IMPR)=9.353 E(VDW )=28.322 E(ELEC)=54.655 | | E(HARM)=0.000 E(CDIH)=5.578 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 | ------------------------------------------------------------------------------- NBONDS: found 630701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1588.448 E(kin)=7444.158 temperature=508.217 | | Etotal =-9032.606 grad(E)=39.484 E(BOND)=2774.284 E(ANGL)=2022.129 | | E(DIHE)=2298.667 E(IMPR)=264.352 E(VDW )=355.260 E(ELEC)=-16798.551 | | E(HARM)=0.000 E(CDIH)=23.815 E(NCS )=0.000 E(NOE )=27.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1595.278 E(kin)=7328.232 temperature=500.303 | | Etotal =-8923.510 grad(E)=39.771 E(BOND)=2849.202 E(ANGL)=2095.924 | | E(DIHE)=2285.358 E(IMPR)=248.349 E(VDW )=383.359 E(ELEC)=-16832.218 | | E(HARM)=0.000 E(CDIH)=17.504 E(NCS )=0.000 E(NOE )=29.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.096 E(kin)=47.917 temperature=3.271 | | Etotal =47.731 grad(E)=0.269 E(BOND)=51.140 E(ANGL)=40.511 | | E(DIHE)=8.846 E(IMPR)=9.212 E(VDW )=24.605 E(ELEC)=50.719 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=4.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1541.970 E(kin)=7369.344 temperature=503.110 | | Etotal =-8911.314 grad(E)=40.005 E(BOND)=2887.055 E(ANGL)=2088.734 | | E(DIHE)=2305.240 E(IMPR)=253.281 E(VDW )=403.076 E(ELEC)=-16899.459 | | E(HARM)=0.000 E(CDIH)=18.913 E(NCS )=0.000 E(NOE )=31.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=197.649 E(kin)=155.545 temperature=10.619 | | Etotal =126.532 grad(E)=0.840 E(BOND)=107.245 E(ANGL)=57.104 | | E(DIHE)=28.293 E(IMPR)=9.939 E(VDW )=30.511 E(ELEC)=71.482 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=5.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1657.362 E(kin)=7349.012 temperature=501.722 | | Etotal =-9006.374 grad(E)=39.538 E(BOND)=2770.843 E(ANGL)=2073.927 | | E(DIHE)=2294.686 E(IMPR)=251.603 E(VDW )=444.738 E(ELEC)=-16897.382 | | E(HARM)=0.000 E(CDIH)=17.274 E(NCS )=0.000 E(NOE )=37.938 | | 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)=-1608.151 E(kin)=7331.175 temperature=500.504 | | Etotal =-8939.326 grad(E)=39.650 E(BOND)=2835.023 E(ANGL)=2112.699 | | E(DIHE)=2292.900 E(IMPR)=252.125 E(VDW )=430.824 E(ELEC)=-16910.924 | | E(HARM)=0.000 E(CDIH)=16.991 E(NCS )=0.000 E(NOE )=31.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.341 E(kin)=43.488 temperature=2.969 | | Etotal =48.751 grad(E)=0.228 E(BOND)=47.571 E(ANGL)=35.078 | | E(DIHE)=8.674 E(IMPR)=9.585 E(VDW )=27.175 E(ELEC)=54.952 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=3.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1558.515 E(kin)=7359.801 temperature=502.458 | | Etotal =-8918.317 grad(E)=39.916 E(BOND)=2874.047 E(ANGL)=2094.725 | | E(DIHE)=2302.155 E(IMPR)=252.992 E(VDW )=410.013 E(ELEC)=-16902.326 | | E(HARM)=0.000 E(CDIH)=18.432 E(NCS )=0.000 E(NOE )=31.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.794 E(kin)=137.447 temperature=9.384 | | Etotal =112.912 grad(E)=0.752 E(BOND)=98.486 E(ANGL)=53.488 | | E(DIHE)=25.451 E(IMPR)=9.864 E(VDW )=32.050 E(ELEC)=67.910 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=5.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.05032 -0.06946 0.05505 ang. mom. [amu A/ps] : -30238.65696-113315.19078 -375.82735 kin. ener. [Kcal/mol] : 3.05002 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1845.424 E(kin)=7072.525 temperature=482.846 | | Etotal =-8917.949 grad(E)=38.811 E(BOND)=2703.798 E(ANGL)=2128.755 | | E(DIHE)=2294.686 E(IMPR)=352.244 E(VDW )=444.738 E(ELEC)=-16897.382 | | E(HARM)=0.000 E(CDIH)=17.274 E(NCS )=0.000 E(NOE )=37.938 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2296.930 E(kin)=7007.424 temperature=478.401 | | Etotal =-9304.354 grad(E)=36.788 E(BOND)=2474.465 E(ANGL)=1972.130 | | E(DIHE)=2258.576 E(IMPR)=279.703 E(VDW )=431.846 E(ELEC)=-16769.337 | | E(HARM)=0.000 E(CDIH)=16.275 E(NCS )=0.000 E(NOE )=31.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2275.041 E(kin)=7009.208 temperature=478.523 | | Etotal =-9284.250 grad(E)=36.679 E(BOND)=2500.944 E(ANGL)=2025.492 | | E(DIHE)=2269.457 E(IMPR)=309.151 E(VDW )=465.949 E(ELEC)=-16907.880 | | E(HARM)=0.000 E(CDIH)=15.758 E(NCS )=0.000 E(NOE )=36.879 | | 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 50 steps ----------------------- | E(kin)+E(total)=107.883 E(kin)=119.073 temperature=8.129 | | Etotal =62.613 grad(E)=0.422 E(BOND)=62.324 E(ANGL)=37.481 | | E(DIHE)=9.390 E(IMPR)=13.887 E(VDW )=24.241 E(ELEC)=54.641 | | E(HARM)=0.000 E(CDIH)=4.210 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 629472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2371.328 E(kin)=6997.653 temperature=477.734 | | Etotal =-9368.981 grad(E)=36.139 E(BOND)=2415.636 E(ANGL)=1982.155 | | E(DIHE)=2281.025 E(IMPR)=284.038 E(VDW )=384.678 E(ELEC)=-16762.753 | | E(HARM)=0.000 E(CDIH)=15.266 E(NCS )=0.000 E(NOE )=30.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2342.256 E(kin)=6965.074 temperature=475.510 | | Etotal =-9307.330 grad(E)=36.575 E(BOND)=2479.515 E(ANGL)=1989.804 | | E(DIHE)=2264.111 E(IMPR)=281.031 E(VDW )=386.889 E(ELEC)=-16761.558 | | E(HARM)=0.000 E(CDIH)=16.576 E(NCS )=0.000 E(NOE )=36.301 | | 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)=24.932 E(kin)=48.487 temperature=3.310 | | Etotal =51.175 grad(E)=0.277 E(BOND)=54.002 E(ANGL)=46.016 | | E(DIHE)=7.508 E(IMPR)=3.738 E(VDW )=15.451 E(ELEC)=43.370 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=4.466 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2308.648 E(kin)=6987.141 temperature=477.017 | | Etotal =-9295.790 grad(E)=36.627 E(BOND)=2490.229 E(ANGL)=2007.648 | | E(DIHE)=2266.784 E(IMPR)=295.091 E(VDW )=426.419 E(ELEC)=-16834.719 | | E(HARM)=0.000 E(CDIH)=16.167 E(NCS )=0.000 E(NOE )=36.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=85.203 E(kin)=93.550 temperature=6.387 | | Etotal =58.333 grad(E)=0.361 E(BOND)=59.288 E(ANGL)=45.602 | | E(DIHE)=8.912 E(IMPR)=17.352 E(VDW )=44.450 E(ELEC)=88.237 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=5.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2459.720 E(kin)=6912.003 temperature=471.887 | | Etotal =-9371.723 grad(E)=36.632 E(BOND)=2473.329 E(ANGL)=1998.286 | | E(DIHE)=2292.843 E(IMPR)=286.681 E(VDW )=389.204 E(ELEC)=-16869.408 | | E(HARM)=0.000 E(CDIH)=24.073 E(NCS )=0.000 E(NOE )=33.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2394.698 E(kin)=6968.421 temperature=475.739 | | Etotal =-9363.119 grad(E)=36.488 E(BOND)=2470.410 E(ANGL)=1971.754 | | E(DIHE)=2291.271 E(IMPR)=277.875 E(VDW )=397.293 E(ELEC)=-16821.947 | | E(HARM)=0.000 E(CDIH)=15.885 E(NCS )=0.000 E(NOE )=34.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.823 E(kin)=39.512 temperature=2.697 | | Etotal =52.095 grad(E)=0.245 E(BOND)=53.590 E(ANGL)=21.592 | | E(DIHE)=10.216 E(IMPR)=6.635 E(VDW )=11.917 E(ELEC)=41.030 | | E(HARM)=0.000 E(CDIH)=5.040 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 150 steps ----------------------------- | E(kin)+E(total)=-2337.332 E(kin)=6980.901 temperature=476.591 | | Etotal =-9318.233 grad(E)=36.580 E(BOND)=2483.623 E(ANGL)=1995.683 | | E(DIHE)=2274.946 E(IMPR)=289.352 E(VDW )=416.711 E(ELEC)=-16830.461 | | E(HARM)=0.000 E(CDIH)=16.073 E(NCS )=0.000 E(NOE )=35.840 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=82.474 E(kin)=80.204 temperature=5.476 | | Etotal =64.657 grad(E)=0.333 E(BOND)=58.206 E(ANGL)=42.756 | | E(DIHE)=14.866 E(IMPR)=16.771 E(VDW )=39.409 E(ELEC)=76.079 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=4.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2364.909 E(kin)=6922.203 temperature=472.583 | | Etotal =-9287.112 grad(E)=36.765 E(BOND)=2512.079 E(ANGL)=2054.717 | | E(DIHE)=2270.979 E(IMPR)=286.723 E(VDW )=381.012 E(ELEC)=-16840.625 | | E(HARM)=0.000 E(CDIH)=21.183 E(NCS )=0.000 E(NOE )=26.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2381.290 E(kin)=6946.490 temperature=474.241 | | Etotal =-9327.780 grad(E)=36.484 E(BOND)=2476.139 E(ANGL)=1986.573 | | E(DIHE)=2280.497 E(IMPR)=285.507 E(VDW )=369.061 E(ELEC)=-16774.774 | | E(HARM)=0.000 E(CDIH)=18.992 E(NCS )=0.000 E(NOE )=30.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.400 E(kin)=39.359 temperature=2.687 | | Etotal =56.835 grad(E)=0.159 E(BOND)=45.363 E(ANGL)=35.337 | | E(DIHE)=11.741 E(IMPR)=9.090 E(VDW )=26.139 E(ELEC)=53.079 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=4.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2348.321 E(kin)=6972.298 temperature=476.003 | | Etotal =-9320.620 grad(E)=36.556 E(BOND)=2481.752 E(ANGL)=1993.406 | | E(DIHE)=2276.334 E(IMPR)=288.391 E(VDW )=404.798 E(ELEC)=-16816.540 | | E(HARM)=0.000 E(CDIH)=16.803 E(NCS )=0.000 E(NOE )=34.436 | | 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)=78.423 E(kin)=73.714 temperature=5.033 | | Etotal =62.929 grad(E)=0.302 E(BOND)=55.371 E(ANGL)=41.216 | | E(DIHE)=14.352 E(IMPR)=15.310 E(VDW )=41.968 E(ELEC)=75.012 | | E(HARM)=0.000 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=5.461 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : -0.00415 0.00539 0.05728 ang. mom. [amu A/ps] : 32288.46294 -96438.88247 -14673.02325 kin. ener. [Kcal/mol] : 0.97702 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2639.114 E(kin)=6524.069 temperature=445.402 | | Etotal =-9163.183 grad(E)=36.306 E(BOND)=2462.630 E(ANGL)=2113.405 | | E(DIHE)=2270.979 E(IMPR)=401.412 E(VDW )=381.012 E(ELEC)=-16840.625 | | E(HARM)=0.000 E(CDIH)=21.183 E(NCS )=0.000 E(NOE )=26.820 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3150.507 E(kin)=6681.558 temperature=456.154 | | Etotal =-9832.064 grad(E)=34.282 E(BOND)=2202.962 E(ANGL)=1878.934 | | E(DIHE)=2254.542 E(IMPR)=325.640 E(VDW )=438.398 E(ELEC)=-16981.888 | | E(HARM)=0.000 E(CDIH)=17.192 E(NCS )=0.000 E(NOE )=32.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2970.851 E(kin)=6655.067 temperature=454.346 | | Etotal =-9625.919 grad(E)=35.011 E(BOND)=2306.166 E(ANGL)=1931.659 | | E(DIHE)=2271.926 E(IMPR)=343.967 E(VDW )=407.226 E(ELEC)=-16936.062 | | E(HARM)=0.000 E(CDIH)=16.925 E(NCS )=0.000 E(NOE )=32.274 | | 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)=154.982 E(kin)=63.048 temperature=4.304 | | Etotal =132.483 grad(E)=0.402 E(BOND)=55.699 E(ANGL)=57.393 | | E(DIHE)=5.947 E(IMPR)=21.840 E(VDW )=23.730 E(ELEC)=60.946 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=2.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3095.238 E(kin)=6599.674 temperature=450.564 | | Etotal =-9694.912 grad(E)=34.424 E(BOND)=2306.788 E(ANGL)=1834.448 | | E(DIHE)=2263.838 E(IMPR)=313.268 E(VDW )=416.399 E(ELEC)=-16878.390 | | E(HARM)=0.000 E(CDIH)=17.948 E(NCS )=0.000 E(NOE )=30.789 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3112.988 E(kin)=6582.460 temperature=449.389 | | Etotal =-9695.448 grad(E)=34.855 E(BOND)=2297.976 E(ANGL)=1888.444 | | E(DIHE)=2261.594 E(IMPR)=310.714 E(VDW )=430.852 E(ELEC)=-16935.119 | | E(HARM)=0.000 E(CDIH)=17.795 E(NCS )=0.000 E(NOE )=32.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.252 E(kin)=37.908 temperature=2.588 | | Etotal =44.333 grad(E)=0.246 E(BOND)=40.750 E(ANGL)=36.147 | | E(DIHE)=9.987 E(IMPR)=11.734 E(VDW )=17.293 E(ELEC)=36.968 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=5.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3041.920 E(kin)=6618.763 temperature=451.867 | | Etotal =-9660.683 grad(E)=34.933 E(BOND)=2302.071 E(ANGL)=1910.051 | | E(DIHE)=2266.760 E(IMPR)=327.341 E(VDW )=419.039 E(ELEC)=-16935.590 | | E(HARM)=0.000 E(CDIH)=17.360 E(NCS )=0.000 E(NOE )=32.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.243 E(kin)=63.435 temperature=4.331 | | Etotal =104.724 grad(E)=0.342 E(BOND)=48.972 E(ANGL)=52.604 | | E(DIHE)=9.708 E(IMPR)=24.161 E(VDW )=23.888 E(ELEC)=50.406 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=4.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3035.453 E(kin)=6554.130 temperature=447.455 | | Etotal =-9589.583 grad(E)=34.899 E(BOND)=2283.325 E(ANGL)=1877.726 | | E(DIHE)=2292.170 E(IMPR)=297.688 E(VDW )=417.963 E(ELEC)=-16803.167 | | E(HARM)=0.000 E(CDIH)=15.371 E(NCS )=0.000 E(NOE )=29.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3083.321 E(kin)=6584.534 temperature=449.530 | | Etotal =-9667.855 grad(E)=34.834 E(BOND)=2291.070 E(ANGL)=1923.137 | | E(DIHE)=2263.965 E(IMPR)=296.499 E(VDW )=369.145 E(ELEC)=-16857.136 | | E(HARM)=0.000 E(CDIH)=15.800 E(NCS )=0.000 E(NOE )=29.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.979 E(kin)=45.017 temperature=3.073 | | Etotal =49.954 grad(E)=0.269 E(BOND)=49.462 E(ANGL)=34.489 | | E(DIHE)=12.932 E(IMPR)=11.050 E(VDW )=33.579 E(ELEC)=32.846 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=2.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3055.720 E(kin)=6607.354 temperature=451.088 | | Etotal =-9663.074 grad(E)=34.900 E(BOND)=2298.404 E(ANGL)=1914.413 | | E(DIHE)=2265.828 E(IMPR)=317.060 E(VDW )=402.408 E(ELEC)=-16909.439 | | E(HARM)=0.000 E(CDIH)=16.840 E(NCS )=0.000 E(NOE )=31.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.272 E(kin)=60.154 temperature=4.107 | | Etotal =90.303 grad(E)=0.323 E(BOND)=49.409 E(ANGL)=47.742 | | E(DIHE)=10.968 E(IMPR)=25.323 E(VDW )=36.187 E(ELEC)=58.491 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=4.230 | | 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 631561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2980.217 E(kin)=6592.547 temperature=450.077 | | Etotal =-9572.764 grad(E)=35.369 E(BOND)=2319.821 E(ANGL)=1886.579 | | E(DIHE)=2278.161 E(IMPR)=321.664 E(VDW )=408.583 E(ELEC)=-16837.202 | | E(HARM)=0.000 E(CDIH)=13.628 E(NCS )=0.000 E(NOE )=36.002 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2992.108 E(kin)=6586.792 temperature=449.685 | | Etotal =-9578.900 grad(E)=34.924 E(BOND)=2297.857 E(ANGL)=1935.658 | | E(DIHE)=2279.400 E(IMPR)=308.102 E(VDW )=418.674 E(ELEC)=-16867.976 | | E(HARM)=0.000 E(CDIH)=14.656 E(NCS )=0.000 E(NOE )=34.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.353 E(kin)=42.852 temperature=2.926 | | Etotal =45.354 grad(E)=0.214 E(BOND)=40.191 E(ANGL)=43.709 | | E(DIHE)=13.160 E(IMPR)=9.827 E(VDW )=24.531 E(ELEC)=48.844 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=5.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3039.817 E(kin)=6602.213 temperature=450.737 | | Etotal =-9642.030 grad(E)=34.906 E(BOND)=2298.267 E(ANGL)=1919.725 | | E(DIHE)=2269.221 E(IMPR)=314.820 E(VDW )=406.474 E(ELEC)=-16899.073 | | E(HARM)=0.000 E(CDIH)=16.294 E(NCS )=0.000 E(NOE )=32.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.261 E(kin)=57.029 temperature=3.893 | | Etotal =89.212 grad(E)=0.299 E(BOND)=47.274 E(ANGL)=47.663 | | E(DIHE)=12.964 E(IMPR)=22.807 E(VDW )=34.383 E(ELEC)=59.031 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=4.888 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.03059 0.07635 0.05771 ang. mom. [amu A/ps] : 445411.50769 -1276.28270-123476.24462 kin. ener. [Kcal/mol] : 2.96401 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3109.444 E(kin)=6322.667 temperature=431.652 | | Etotal =-9432.111 grad(E)=35.033 E(BOND)=2278.131 E(ANGL)=1940.257 | | E(DIHE)=2278.161 E(IMPR)=450.329 E(VDW )=408.583 E(ELEC)=-16837.202 | | E(HARM)=0.000 E(CDIH)=13.628 E(NCS )=0.000 E(NOE )=36.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3711.442 E(kin)=6286.576 temperature=429.189 | | Etotal =-9998.018 grad(E)=33.285 E(BOND)=2149.936 E(ANGL)=1741.836 | | E(DIHE)=2282.412 E(IMPR)=325.570 E(VDW )=401.678 E(ELEC)=-16951.942 | | E(HARM)=0.000 E(CDIH)=17.131 E(NCS )=0.000 E(NOE )=35.360 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3583.727 E(kin)=6296.695 temperature=429.879 | | Etotal =-9880.422 grad(E)=33.538 E(BOND)=2158.266 E(ANGL)=1806.929 | | E(DIHE)=2279.077 E(IMPR)=349.802 E(VDW )=386.458 E(ELEC)=-16911.017 | | E(HARM)=0.000 E(CDIH)=16.679 E(NCS )=0.000 E(NOE )=33.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.740 E(kin)=91.938 temperature=6.277 | | Etotal =90.030 grad(E)=0.308 E(BOND)=57.949 E(ANGL)=41.046 | | E(DIHE)=7.944 E(IMPR)=28.993 E(VDW )=27.425 E(ELEC)=47.621 | | E(HARM)=0.000 E(CDIH)=4.400 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 630736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3870.557 E(kin)=6247.935 temperature=426.551 | | Etotal =-10118.492 grad(E)=33.202 E(BOND)=2140.225 E(ANGL)=1705.310 | | E(DIHE)=2270.243 E(IMPR)=311.565 E(VDW )=389.516 E(ELEC)=-16977.826 | | E(HARM)=0.000 E(CDIH)=15.874 E(NCS )=0.000 E(NOE )=26.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3787.847 E(kin)=6243.907 temperature=426.276 | | Etotal =-10031.754 grad(E)=33.305 E(BOND)=2124.500 E(ANGL)=1780.678 | | E(DIHE)=2277.498 E(IMPR)=313.823 E(VDW )=380.897 E(ELEC)=-16953.988 | | E(HARM)=0.000 E(CDIH)=15.130 E(NCS )=0.000 E(NOE )=29.709 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.839 E(kin)=41.321 temperature=2.821 | | Etotal =58.267 grad(E)=0.205 E(BOND)=48.714 E(ANGL)=29.605 | | E(DIHE)=6.035 E(IMPR)=15.942 E(VDW )=14.606 E(ELEC)=50.055 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=3.484 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3685.787 E(kin)=6270.301 temperature=428.077 | | Etotal =-9956.088 grad(E)=33.421 E(BOND)=2141.383 E(ANGL)=1793.803 | | E(DIHE)=2278.287 E(IMPR)=331.812 E(VDW )=383.678 E(ELEC)=-16932.503 | | E(HARM)=0.000 E(CDIH)=15.905 E(NCS )=0.000 E(NOE )=31.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.433 E(kin)=76.004 temperature=5.189 | | Etotal =107.124 grad(E)=0.286 E(BOND)=56.130 E(ANGL)=38.117 | | E(DIHE)=7.098 E(IMPR)=29.512 E(VDW )=22.146 E(ELEC)=53.369 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=6.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3901.971 E(kin)=6229.660 temperature=425.303 | | Etotal =-10131.631 grad(E)=33.107 E(BOND)=2106.809 E(ANGL)=1744.522 | | E(DIHE)=2294.328 E(IMPR)=326.276 E(VDW )=417.618 E(ELEC)=-17058.929 | | E(HARM)=0.000 E(CDIH)=13.371 E(NCS )=0.000 E(NOE )=24.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3888.328 E(kin)=6228.517 temperature=425.225 | | Etotal =-10116.845 grad(E)=33.160 E(BOND)=2112.947 E(ANGL)=1757.614 | | E(DIHE)=2270.361 E(IMPR)=308.345 E(VDW )=420.638 E(ELEC)=-17036.153 | | E(HARM)=0.000 E(CDIH)=17.139 E(NCS )=0.000 E(NOE )=32.263 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.835 E(kin)=32.957 temperature=2.250 | | Etotal =35.942 grad(E)=0.226 E(BOND)=39.875 E(ANGL)=27.727 | | E(DIHE)=9.755 E(IMPR)=10.240 E(VDW )=37.629 E(ELEC)=73.620 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=7.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3753.301 E(kin)=6256.373 temperature=427.127 | | Etotal =-10009.674 grad(E)=33.334 E(BOND)=2131.904 E(ANGL)=1781.740 | | E(DIHE)=2275.645 E(IMPR)=323.990 E(VDW )=395.998 E(ELEC)=-16967.053 | | E(HARM)=0.000 E(CDIH)=16.316 E(NCS )=0.000 E(NOE )=31.786 | | 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 150 steps ----------------------- | E(kin)+E(total)=158.499 E(kin)=67.832 temperature=4.631 | | Etotal =117.575 grad(E)=0.294 E(BOND)=53.010 E(ANGL)=38.935 | | E(DIHE)=8.903 E(IMPR)=27.166 E(VDW )=33.204 E(ELEC)=78.057 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=6.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3915.459 E(kin)=6222.944 temperature=424.844 | | Etotal =-10138.402 grad(E)=33.163 E(BOND)=2090.255 E(ANGL)=1788.031 | | E(DIHE)=2279.528 E(IMPR)=306.146 E(VDW )=465.156 E(ELEC)=-17116.868 | | E(HARM)=0.000 E(CDIH)=18.015 E(NCS )=0.000 E(NOE )=31.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3896.283 E(kin)=6227.829 temperature=425.178 | | Etotal =-10124.112 grad(E)=33.102 E(BOND)=2111.500 E(ANGL)=1768.942 | | E(DIHE)=2279.873 E(IMPR)=319.650 E(VDW )=434.740 E(ELEC)=-17089.442 | | E(HARM)=0.000 E(CDIH)=15.839 E(NCS )=0.000 E(NOE )=34.787 | | 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)=15.949 E(kin)=39.156 temperature=2.673 | | Etotal =43.275 grad(E)=0.320 E(BOND)=58.725 E(ANGL)=40.356 | | E(DIHE)=6.377 E(IMPR)=8.862 E(VDW )=50.694 E(ELEC)=72.472 | | E(HARM)=0.000 E(CDIH)=4.011 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 200 steps ----------------------------- | E(kin)+E(total)=-3789.046 E(kin)=6249.237 temperature=426.639 | | Etotal =-10038.283 grad(E)=33.276 E(BOND)=2126.803 E(ANGL)=1778.541 | | E(DIHE)=2276.702 E(IMPR)=322.905 E(VDW )=405.683 E(ELEC)=-16997.650 | | E(HARM)=0.000 E(CDIH)=16.197 E(NCS )=0.000 E(NOE )=32.536 | | 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 200 steps ----------------------- | E(kin)+E(total)=150.792 E(kin)=63.142 temperature=4.311 | | Etotal =115.289 grad(E)=0.317 E(BOND)=55.206 E(ANGL)=39.684 | | E(DIHE)=8.542 E(IMPR)=24.014 E(VDW )=41.842 E(ELEC)=93.227 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=6.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : -0.01312 -0.05031 -0.00216 ang. mom. [amu A/ps] : -90963.35141 -68697.35266 130851.43750 kin. ener. [Kcal/mol] : 0.79506 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4230.772 E(kin)=5771.073 temperature=393.995 | | Etotal =-10001.845 grad(E)=32.923 E(BOND)=2053.649 E(ANGL)=1838.736 | | E(DIHE)=2279.528 E(IMPR)=428.604 E(VDW )=465.156 E(ELEC)=-17116.868 | | E(HARM)=0.000 E(CDIH)=18.015 E(NCS )=0.000 E(NOE )=31.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4578.448 E(kin)=5862.001 temperature=400.203 | | Etotal =-10440.449 grad(E)=32.108 E(BOND)=2009.560 E(ANGL)=1670.159 | | E(DIHE)=2274.565 E(IMPR)=327.603 E(VDW )=439.024 E(ELEC)=-17207.963 | | E(HARM)=0.000 E(CDIH)=13.310 E(NCS )=0.000 E(NOE )=33.292 | | 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)=-4455.480 E(kin)=5903.748 temperature=403.053 | | Etotal =-10359.228 grad(E)=31.969 E(BOND)=2005.215 E(ANGL)=1675.195 | | E(DIHE)=2274.810 E(IMPR)=353.033 E(VDW )=434.911 E(ELEC)=-17150.693 | | E(HARM)=0.000 E(CDIH)=15.675 E(NCS )=0.000 E(NOE )=32.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.256 E(kin)=53.921 temperature=3.681 | | Etotal =102.605 grad(E)=0.415 E(BOND)=38.081 E(ANGL)=54.916 | | E(DIHE)=8.807 E(IMPR)=21.970 E(VDW )=31.032 E(ELEC)=37.577 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=5.077 | | 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 629174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4662.691 E(kin)=5879.797 temperature=401.418 | | Etotal =-10542.489 grad(E)=31.441 E(BOND)=2029.778 E(ANGL)=1595.638 | | E(DIHE)=2284.730 E(IMPR)=315.071 E(VDW )=430.942 E(ELEC)=-17245.758 | | E(HARM)=0.000 E(CDIH)=11.530 E(NCS )=0.000 E(NOE )=35.580 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4626.025 E(kin)=5868.519 temperature=400.648 | | Etotal =-10494.544 grad(E)=31.724 E(BOND)=1988.307 E(ANGL)=1662.163 | | E(DIHE)=2281.500 E(IMPR)=307.810 E(VDW )=426.174 E(ELEC)=-17206.931 | | E(HARM)=0.000 E(CDIH)=14.148 E(NCS )=0.000 E(NOE )=32.284 | | 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)=21.471 E(kin)=45.516 temperature=3.107 | | Etotal =53.684 grad(E)=0.521 E(BOND)=37.302 E(ANGL)=35.814 | | E(DIHE)=6.297 E(IMPR)=9.743 E(VDW )=14.038 E(ELEC)=35.899 | | E(HARM)=0.000 E(CDIH)=4.025 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4540.753 E(kin)=5886.134 temperature=401.850 | | Etotal =-10426.886 grad(E)=31.846 E(BOND)=1996.761 E(ANGL)=1668.679 | | E(DIHE)=2278.155 E(IMPR)=330.422 E(VDW )=430.542 E(ELEC)=-17178.812 | | E(HARM)=0.000 E(CDIH)=14.912 E(NCS )=0.000 E(NOE )=32.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.963 E(kin)=52.914 temperature=3.612 | | Etotal =106.219 grad(E)=0.487 E(BOND)=38.630 E(ANGL)=46.815 | | E(DIHE)=8.355 E(IMPR)=28.286 E(VDW )=24.477 E(ELEC)=46.272 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=4.262 | | 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 628320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4589.855 E(kin)=5926.212 temperature=404.586 | | Etotal =-10516.067 grad(E)=31.344 E(BOND)=2011.021 E(ANGL)=1636.566 | | E(DIHE)=2286.290 E(IMPR)=309.685 E(VDW )=382.181 E(ELEC)=-17206.372 | | E(HARM)=0.000 E(CDIH)=15.787 E(NCS )=0.000 E(NOE )=48.776 | | 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)=-4636.907 E(kin)=5850.861 temperature=399.442 | | Etotal =-10487.768 grad(E)=31.706 E(BOND)=1988.763 E(ANGL)=1654.713 | | E(DIHE)=2276.212 E(IMPR)=313.092 E(VDW )=418.086 E(ELEC)=-17182.309 | | E(HARM)=0.000 E(CDIH)=12.126 E(NCS )=0.000 E(NOE )=31.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.202 E(kin)=46.555 temperature=3.178 | | Etotal =58.399 grad(E)=0.383 E(BOND)=43.048 E(ANGL)=29.661 | | E(DIHE)=6.879 E(IMPR)=10.174 E(VDW )=21.087 E(ELEC)=37.619 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=6.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4572.804 E(kin)=5874.376 temperature=401.047 | | Etotal =-10447.180 grad(E)=31.800 E(BOND)=1994.095 E(ANGL)=1664.024 | | E(DIHE)=2277.508 E(IMPR)=324.645 E(VDW )=426.390 E(ELEC)=-17179.978 | | E(HARM)=0.000 E(CDIH)=13.983 E(NCS )=0.000 E(NOE )=32.153 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.372 E(kin)=53.531 temperature=3.655 | | Etotal =97.376 grad(E)=0.459 E(BOND)=40.333 E(ANGL)=42.399 | | E(DIHE)=7.947 E(IMPR)=25.192 E(VDW )=24.127 E(ELEC)=43.610 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=5.017 | | 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 627638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4625.516 E(kin)=5862.658 temperature=400.247 | | Etotal =-10488.174 grad(E)=31.556 E(BOND)=2011.376 E(ANGL)=1653.657 | | E(DIHE)=2263.850 E(IMPR)=332.830 E(VDW )=500.765 E(ELEC)=-17290.130 | | E(HARM)=0.000 E(CDIH)=9.989 E(NCS )=0.000 E(NOE )=29.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4617.436 E(kin)=5862.425 temperature=400.232 | | Etotal =-10479.861 grad(E)=31.728 E(BOND)=1993.331 E(ANGL)=1669.907 | | E(DIHE)=2276.541 E(IMPR)=314.291 E(VDW )=467.561 E(ELEC)=-17249.983 | | E(HARM)=0.000 E(CDIH)=13.525 E(NCS )=0.000 E(NOE )=34.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.569 E(kin)=28.098 temperature=1.918 | | Etotal =27.184 grad(E)=0.186 E(BOND)=36.748 E(ANGL)=24.833 | | E(DIHE)=13.025 E(IMPR)=13.706 E(VDW )=47.014 E(ELEC)=52.207 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=5.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4583.962 E(kin)=5871.388 temperature=400.843 | | Etotal =-10455.350 grad(E)=31.782 E(BOND)=1993.904 E(ANGL)=1665.495 | | E(DIHE)=2277.266 E(IMPR)=322.057 E(VDW )=436.683 E(ELEC)=-17197.479 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=32.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.968 E(kin)=48.716 temperature=3.326 | | Etotal =86.583 grad(E)=0.410 E(BOND)=39.469 E(ANGL)=38.845 | | E(DIHE)=9.484 E(IMPR)=23.303 E(VDW )=36.152 E(ELEC)=55.015 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=5.266 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.04988 0.01590 -0.03642 ang. mom. [amu A/ps] :-195507.56703 57685.29780 25651.27145 kin. ener. [Kcal/mol] : 1.19427 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4883.396 E(kin)=5458.144 temperature=372.631 | | Etotal =-10341.540 grad(E)=31.407 E(BOND)=1976.105 E(ANGL)=1702.430 | | E(DIHE)=2263.850 E(IMPR)=465.962 E(VDW )=500.765 E(ELEC)=-17290.130 | | E(HARM)=0.000 E(CDIH)=9.989 E(NCS )=0.000 E(NOE )=29.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5321.697 E(kin)=5489.905 temperature=374.799 | | Etotal =-10811.601 grad(E)=30.273 E(BOND)=1932.212 E(ANGL)=1554.509 | | E(DIHE)=2285.836 E(IMPR)=306.804 E(VDW )=484.485 E(ELEC)=-17433.647 | | E(HARM)=0.000 E(CDIH)=12.206 E(NCS )=0.000 E(NOE )=45.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5161.107 E(kin)=5546.868 temperature=378.688 | | Etotal =-10707.975 grad(E)=30.411 E(BOND)=1897.235 E(ANGL)=1578.387 | | E(DIHE)=2283.834 E(IMPR)=341.114 E(VDW )=493.782 E(ELEC)=-17351.034 | | E(HARM)=0.000 E(CDIH)=10.690 E(NCS )=0.000 E(NOE )=38.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.654 E(kin)=49.506 temperature=3.380 | | Etotal =109.490 grad(E)=0.401 E(BOND)=33.641 E(ANGL)=35.649 | | E(DIHE)=9.665 E(IMPR)=33.344 E(VDW )=28.914 E(ELEC)=42.591 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=5.045 | | 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 628915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5347.388 E(kin)=5511.160 temperature=376.250 | | Etotal =-10858.548 grad(E)=29.997 E(BOND)=1882.984 E(ANGL)=1583.013 | | E(DIHE)=2280.689 E(IMPR)=318.172 E(VDW )=505.542 E(ELEC)=-17471.100 | | E(HARM)=0.000 E(CDIH)=11.012 E(NCS )=0.000 E(NOE )=31.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5316.226 E(kin)=5495.606 temperature=375.189 | | Etotal =-10811.833 grad(E)=30.234 E(BOND)=1877.595 E(ANGL)=1566.803 | | E(DIHE)=2273.664 E(IMPR)=317.473 E(VDW )=468.196 E(ELEC)=-17361.590 | | E(HARM)=0.000 E(CDIH)=11.767 E(NCS )=0.000 E(NOE )=34.259 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.633 E(kin)=41.279 temperature=2.818 | | Etotal =47.062 grad(E)=0.296 E(BOND)=31.873 E(ANGL)=33.488 | | E(DIHE)=8.886 E(IMPR)=13.564 E(VDW )=15.818 E(ELEC)=43.104 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=4.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5238.667 E(kin)=5521.237 temperature=376.938 | | Etotal =-10759.904 grad(E)=30.322 E(BOND)=1887.415 E(ANGL)=1572.595 | | E(DIHE)=2278.749 E(IMPR)=329.294 E(VDW )=480.989 E(ELEC)=-17356.312 | | E(HARM)=0.000 E(CDIH)=11.229 E(NCS )=0.000 E(NOE )=36.137 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.809 E(kin)=52.291 temperature=3.570 | | Etotal =98.985 grad(E)=0.364 E(BOND)=34.209 E(ANGL)=35.067 | | E(DIHE)=10.585 E(IMPR)=28.065 E(VDW )=26.585 E(ELEC)=43.172 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=5.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5470.065 E(kin)=5533.797 temperature=377.796 | | Etotal =-11003.862 grad(E)=29.658 E(BOND)=1821.852 E(ANGL)=1491.457 | | E(DIHE)=2296.421 E(IMPR)=300.995 E(VDW )=521.813 E(ELEC)=-17478.388 | | E(HARM)=0.000 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=33.289 | | 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)=-5400.214 E(kin)=5508.183 temperature=376.047 | | Etotal =-10908.397 grad(E)=30.137 E(BOND)=1866.253 E(ANGL)=1561.270 | | E(DIHE)=2273.741 E(IMPR)=318.007 E(VDW )=519.800 E(ELEC)=-17491.218 | | E(HARM)=0.000 E(CDIH)=12.989 E(NCS )=0.000 E(NOE )=30.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.049 E(kin)=34.883 temperature=2.382 | | Etotal =58.287 grad(E)=0.196 E(BOND)=28.767 E(ANGL)=37.550 | | E(DIHE)=9.621 E(IMPR)=10.703 E(VDW )=12.482 E(ELEC)=18.268 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=4.537 | | 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)=-5292.516 E(kin)=5516.886 temperature=376.641 | | Etotal =-10809.402 grad(E)=30.261 E(BOND)=1880.361 E(ANGL)=1568.820 | | E(DIHE)=2277.080 E(IMPR)=325.531 E(VDW )=493.926 E(ELEC)=-17401.280 | | E(HARM)=0.000 E(CDIH)=11.815 E(NCS )=0.000 E(NOE )=34.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.543 E(kin)=47.607 temperature=3.250 | | Etotal =112.092 grad(E)=0.329 E(BOND)=33.993 E(ANGL)=36.309 | | E(DIHE)=10.542 E(IMPR)=24.322 E(VDW )=29.289 E(ELEC)=73.472 | | E(HARM)=0.000 E(CDIH)=2.762 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 | ------------------------------------------------------------------------------- NBONDS: found 632613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5473.510 E(kin)=5493.629 temperature=375.054 | | Etotal =-10967.138 grad(E)=30.037 E(BOND)=1866.885 E(ANGL)=1546.730 | | E(DIHE)=2275.762 E(IMPR)=326.737 E(VDW )=513.756 E(ELEC)=-17554.760 | | E(HARM)=0.000 E(CDIH)=12.278 E(NCS )=0.000 E(NOE )=45.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5458.180 E(kin)=5493.343 temperature=375.034 | | Etotal =-10951.523 grad(E)=30.011 E(BOND)=1860.672 E(ANGL)=1537.204 | | E(DIHE)=2285.378 E(IMPR)=317.726 E(VDW )=496.540 E(ELEC)=-17501.482 | | E(HARM)=0.000 E(CDIH)=12.651 E(NCS )=0.000 E(NOE )=39.789 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.548 E(kin)=30.328 temperature=2.070 | | Etotal =31.704 grad(E)=0.184 E(BOND)=28.772 E(ANGL)=35.023 | | E(DIHE)=8.746 E(IMPR)=18.694 E(VDW )=24.063 E(ELEC)=39.299 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=6.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5333.932 E(kin)=5511.000 temperature=376.240 | | Etotal =-10844.932 grad(E)=30.198 E(BOND)=1875.439 E(ANGL)=1560.916 | | E(DIHE)=2279.154 E(IMPR)=323.580 E(VDW )=494.580 E(ELEC)=-17426.331 | | E(HARM)=0.000 E(CDIH)=12.024 E(NCS )=0.000 E(NOE )=35.706 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.906 E(kin)=45.096 temperature=3.079 | | Etotal =116.025 grad(E)=0.319 E(BOND)=33.857 E(ANGL)=38.507 | | E(DIHE)=10.741 E(IMPR)=23.291 E(VDW )=28.097 E(ELEC)=79.482 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=6.318 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.01190 -0.02620 0.01899 ang. mom. [amu A/ps] : -44184.23943 -54779.03479 91721.66158 kin. ener. [Kcal/mol] : 0.34901 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5661.219 E(kin)=5159.281 temperature=352.227 | | Etotal =-10820.501 grad(E)=29.973 E(BOND)=1835.548 E(ANGL)=1594.010 | | E(DIHE)=2275.762 E(IMPR)=457.432 E(VDW )=513.756 E(ELEC)=-17554.760 | | E(HARM)=0.000 E(CDIH)=12.278 E(NCS )=0.000 E(NOE )=45.474 | | 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 634723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6117.472 E(kin)=5150.620 temperature=351.636 | | Etotal =-11268.092 grad(E)=28.886 E(BOND)=1780.280 E(ANGL)=1413.656 | | E(DIHE)=2278.670 E(IMPR)=313.624 E(VDW )=519.738 E(ELEC)=-17615.163 | | E(HARM)=0.000 E(CDIH)=11.455 E(NCS )=0.000 E(NOE )=29.649 | | 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)=-5932.315 E(kin)=5182.360 temperature=353.803 | | Etotal =-11114.675 grad(E)=29.274 E(BOND)=1820.058 E(ANGL)=1456.085 | | E(DIHE)=2277.157 E(IMPR)=343.938 E(VDW )=482.522 E(ELEC)=-17544.765 | | E(HARM)=0.000 E(CDIH)=11.764 E(NCS )=0.000 E(NOE )=38.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.676 E(kin)=42.502 temperature=2.902 | | Etotal =128.243 grad(E)=0.442 E(BOND)=39.985 E(ANGL)=48.289 | | E(DIHE)=5.218 E(IMPR)=37.691 E(VDW )=34.368 E(ELEC)=35.832 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=9.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6283.656 E(kin)=5185.494 temperature=354.017 | | Etotal =-11469.150 grad(E)=28.395 E(BOND)=1746.428 E(ANGL)=1403.417 | | E(DIHE)=2262.573 E(IMPR)=296.404 E(VDW )=632.690 E(ELEC)=-17845.286 | | E(HARM)=0.000 E(CDIH)=6.707 E(NCS )=0.000 E(NOE )=27.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6187.423 E(kin)=5147.040 temperature=351.392 | | Etotal =-11334.463 grad(E)=28.940 E(BOND)=1792.815 E(ANGL)=1429.177 | | E(DIHE)=2274.724 E(IMPR)=323.394 E(VDW )=563.991 E(ELEC)=-17758.164 | | E(HARM)=0.000 E(CDIH)=10.717 E(NCS )=0.000 E(NOE )=28.883 | | 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)=60.452 E(kin)=37.280 temperature=2.545 | | Etotal =74.418 grad(E)=0.289 E(BOND)=28.614 E(ANGL)=29.825 | | E(DIHE)=9.818 E(IMPR)=9.596 E(VDW )=34.597 E(ELEC)=80.422 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=3.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6059.869 E(kin)=5164.700 temperature=352.597 | | Etotal =-11224.569 grad(E)=29.107 E(BOND)=1806.437 E(ANGL)=1442.631 | | E(DIHE)=2275.941 E(IMPR)=333.666 E(VDW )=523.256 E(ELEC)=-17651.464 | | E(HARM)=0.000 E(CDIH)=11.240 E(NCS )=0.000 E(NOE )=33.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.889 E(kin)=43.703 temperature=2.984 | | Etotal =151.884 grad(E)=0.409 E(BOND)=37.341 E(ANGL)=42.328 | | E(DIHE)=7.956 E(IMPR)=29.357 E(VDW )=53.370 E(ELEC)=123.533 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=8.674 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6375.542 E(kin)=5146.862 temperature=351.380 | | Etotal =-11522.404 grad(E)=28.762 E(BOND)=1787.426 E(ANGL)=1411.498 | | E(DIHE)=2258.751 E(IMPR)=310.066 E(VDW )=640.580 E(ELEC)=-17975.120 | | E(HARM)=0.000 E(CDIH)=8.160 E(NCS )=0.000 E(NOE )=36.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6336.409 E(kin)=5137.962 temperature=350.772 | | Etotal =-11474.371 grad(E)=28.740 E(BOND)=1782.857 E(ANGL)=1419.504 | | E(DIHE)=2261.701 E(IMPR)=302.185 E(VDW )=614.168 E(ELEC)=-17892.880 | | E(HARM)=0.000 E(CDIH)=8.922 E(NCS )=0.000 E(NOE )=29.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.103 E(kin)=29.109 temperature=1.987 | | Etotal =38.324 grad(E)=0.262 E(BOND)=27.336 E(ANGL)=26.449 | | E(DIHE)=7.896 E(IMPR)=11.838 E(VDW )=14.928 E(ELEC)=43.632 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=2.082 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6152.049 E(kin)=5155.787 temperature=351.989 | | Etotal =-11307.836 grad(E)=28.984 E(BOND)=1798.577 E(ANGL)=1434.922 | | E(DIHE)=2271.194 E(IMPR)=323.172 E(VDW )=553.560 E(ELEC)=-17731.936 | | E(HARM)=0.000 E(CDIH)=10.468 E(NCS )=0.000 E(NOE )=32.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.228 E(kin)=41.408 temperature=2.827 | | Etotal =172.440 grad(E)=0.405 E(BOND)=36.086 E(ANGL)=39.325 | | E(DIHE)=10.394 E(IMPR)=29.009 E(VDW )=61.724 E(ELEC)=154.142 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=7.497 | | 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 637693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6309.989 E(kin)=5132.299 temperature=350.385 | | Etotal =-11442.288 grad(E)=28.968 E(BOND)=1784.453 E(ANGL)=1430.850 | | E(DIHE)=2252.756 E(IMPR)=292.210 E(VDW )=573.271 E(ELEC)=-17819.625 | | E(HARM)=0.000 E(CDIH)=10.961 E(NCS )=0.000 E(NOE )=32.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6352.425 E(kin)=5118.239 temperature=349.425 | | Etotal =-11470.664 grad(E)=28.700 E(BOND)=1783.096 E(ANGL)=1419.991 | | E(DIHE)=2256.237 E(IMPR)=308.152 E(VDW )=592.467 E(ELEC)=-17876.171 | | E(HARM)=0.000 E(CDIH)=10.686 E(NCS )=0.000 E(NOE )=34.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.703 E(kin)=28.400 temperature=1.939 | | Etotal =46.334 grad(E)=0.228 E(BOND)=24.832 E(ANGL)=24.516 | | E(DIHE)=7.776 E(IMPR)=10.665 E(VDW )=24.634 E(ELEC)=55.354 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=3.774 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6202.143 E(kin)=5146.400 temperature=351.348 | | Etotal =-11348.543 grad(E)=28.913 E(BOND)=1794.707 E(ANGL)=1431.189 | | E(DIHE)=2267.455 E(IMPR)=319.417 E(VDW )=563.287 E(ELEC)=-17767.995 | | E(HARM)=0.000 E(CDIH)=10.522 E(NCS )=0.000 E(NOE )=32.875 | | 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 200 steps ----------------------- | E(kin)+E(total)=186.334 E(kin)=41.856 temperature=2.858 | | Etotal =166.762 grad(E)=0.389 E(BOND)=34.289 E(ANGL)=36.769 | | E(DIHE)=11.751 E(IMPR)=26.493 E(VDW )=57.384 E(ELEC)=149.955 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=6.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : -0.05680 -0.02615 -0.08337 ang. mom. [amu A/ps] : 23229.83235 49245.09962 197559.29873 kin. ener. [Kcal/mol] : 3.18849 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6467.621 E(kin)=4844.559 temperature=330.741 | | Etotal =-11312.180 grad(E)=28.979 E(BOND)=1752.549 E(ANGL)=1475.978 | | E(DIHE)=2252.756 E(IMPR)=409.093 E(VDW )=573.271 E(ELEC)=-17819.625 | | E(HARM)=0.000 E(CDIH)=10.961 E(NCS )=0.000 E(NOE )=32.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6916.285 E(kin)=4794.873 temperature=327.349 | | Etotal =-11711.158 grad(E)=28.078 E(BOND)=1677.301 E(ANGL)=1346.152 | | E(DIHE)=2264.644 E(IMPR)=318.952 E(VDW )=524.813 E(ELEC)=-17894.579 | | E(HARM)=0.000 E(CDIH)=16.075 E(NCS )=0.000 E(NOE )=35.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6761.317 E(kin)=4814.467 temperature=328.687 | | Etotal =-11575.784 grad(E)=28.381 E(BOND)=1724.669 E(ANGL)=1385.977 | | E(DIHE)=2257.978 E(IMPR)=323.270 E(VDW )=530.429 E(ELEC)=-17847.325 | | E(HARM)=0.000 E(CDIH)=12.782 E(NCS )=0.000 E(NOE )=36.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.452 E(kin)=40.141 temperature=2.740 | | Etotal =99.363 grad(E)=0.255 E(BOND)=31.691 E(ANGL)=30.656 | | E(DIHE)=8.487 E(IMPR)=24.811 E(VDW )=31.439 E(ELEC)=22.296 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=5.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6976.159 E(kin)=4756.682 temperature=324.742 | | Etotal =-11732.841 grad(E)=27.750 E(BOND)=1679.023 E(ANGL)=1344.342 | | E(DIHE)=2270.008 E(IMPR)=309.602 E(VDW )=606.297 E(ELEC)=-17981.497 | | E(HARM)=0.000 E(CDIH)=12.381 E(NCS )=0.000 E(NOE )=27.003 | | 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)=-6971.422 E(kin)=4765.814 temperature=325.365 | | Etotal =-11737.235 grad(E)=28.069 E(BOND)=1699.986 E(ANGL)=1353.592 | | E(DIHE)=2266.358 E(IMPR)=305.926 E(VDW )=568.856 E(ELEC)=-17973.284 | | E(HARM)=0.000 E(CDIH)=10.450 E(NCS )=0.000 E(NOE )=30.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.406 E(kin)=31.205 temperature=2.130 | | Etotal =33.211 grad(E)=0.258 E(BOND)=24.646 E(ANGL)=25.788 | | E(DIHE)=9.452 E(IMPR)=10.552 E(VDW )=35.290 E(ELEC)=39.512 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=5.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6866.369 E(kin)=4790.140 temperature=327.026 | | Etotal =-11656.509 grad(E)=28.225 E(BOND)=1712.328 E(ANGL)=1369.784 | | E(DIHE)=2262.168 E(IMPR)=314.598 E(VDW )=549.642 E(ELEC)=-17910.304 | | E(HARM)=0.000 E(CDIH)=11.616 E(NCS )=0.000 E(NOE )=33.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.406 E(kin)=43.409 temperature=2.964 | | Etotal =109.566 grad(E)=0.300 E(BOND)=30.954 E(ANGL)=32.628 | | E(DIHE)=9.911 E(IMPR)=20.945 E(VDW )=38.549 E(ELEC)=70.679 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=6.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7061.124 E(kin)=4788.377 temperature=326.906 | | Etotal =-11849.501 grad(E)=27.679 E(BOND)=1650.846 E(ANGL)=1328.449 | | E(DIHE)=2271.649 E(IMPR)=283.703 E(VDW )=573.902 E(ELEC)=-17994.056 | | E(HARM)=0.000 E(CDIH)=12.950 E(NCS )=0.000 E(NOE )=23.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6984.505 E(kin)=4772.194 temperature=325.801 | | Etotal =-11756.699 grad(E)=28.044 E(BOND)=1687.561 E(ANGL)=1365.768 | | E(DIHE)=2263.022 E(IMPR)=309.111 E(VDW )=584.059 E(ELEC)=-18004.644 | | E(HARM)=0.000 E(CDIH)=10.298 E(NCS )=0.000 E(NOE )=28.126 | | 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)=44.836 E(kin)=32.809 temperature=2.240 | | Etotal =59.939 grad(E)=0.235 E(BOND)=26.068 E(ANGL)=24.187 | | E(DIHE)=6.332 E(IMPR)=11.564 E(VDW )=15.956 E(ELEC)=36.414 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=4.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6905.748 E(kin)=4784.158 temperature=326.618 | | Etotal =-11689.906 grad(E)=28.165 E(BOND)=1704.072 E(ANGL)=1368.445 | | E(DIHE)=2262.453 E(IMPR)=312.769 E(VDW )=561.114 E(ELEC)=-17941.751 | | E(HARM)=0.000 E(CDIH)=11.177 E(NCS )=0.000 E(NOE )=31.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.616 E(kin)=41.068 temperature=2.804 | | Etotal =106.917 grad(E)=0.293 E(BOND)=31.648 E(ANGL)=30.138 | | E(DIHE)=8.889 E(IMPR)=18.540 E(VDW )=36.589 E(ELEC)=75.830 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=6.272 | | 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 643004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7079.504 E(kin)=4759.453 temperature=324.931 | | Etotal =-11838.957 grad(E)=28.054 E(BOND)=1658.317 E(ANGL)=1379.139 | | E(DIHE)=2269.741 E(IMPR)=297.195 E(VDW )=630.055 E(ELEC)=-18115.498 | | E(HARM)=0.000 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=34.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7061.855 E(kin)=4763.095 temperature=325.180 | | Etotal =-11824.950 grad(E)=27.929 E(BOND)=1681.702 E(ANGL)=1352.598 | | E(DIHE)=2264.275 E(IMPR)=306.401 E(VDW )=604.971 E(ELEC)=-18080.634 | | E(HARM)=0.000 E(CDIH)=11.173 E(NCS )=0.000 E(NOE )=34.563 | | 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)=12.277 E(kin)=27.329 temperature=1.866 | | Etotal =30.243 grad(E)=0.242 E(BOND)=26.828 E(ANGL)=25.428 | | E(DIHE)=4.561 E(IMPR)=12.560 E(VDW )=26.361 E(ELEC)=51.811 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=4.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6944.774 E(kin)=4778.893 temperature=326.258 | | Etotal =-11723.667 grad(E)=28.106 E(BOND)=1698.480 E(ANGL)=1364.484 | | E(DIHE)=2262.908 E(IMPR)=311.177 E(VDW )=572.079 E(ELEC)=-17976.472 | | E(HARM)=0.000 E(CDIH)=11.176 E(NCS )=0.000 E(NOE )=32.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.436 E(kin)=39.177 temperature=2.675 | | Etotal =110.551 grad(E)=0.299 E(BOND)=32.015 E(ANGL)=29.832 | | E(DIHE)=8.068 E(IMPR)=17.459 E(VDW )=39.223 E(ELEC)=92.738 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=5.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.03776 0.02427 0.02578 ang. mom. [amu A/ps] : 61145.04951 66266.90232-156379.10557 kin. ener. [Kcal/mol] : 0.78676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7260.812 E(kin)=4445.968 temperature=303.529 | | Etotal =-11706.780 grad(E)=28.243 E(BOND)=1629.968 E(ANGL)=1423.645 | | E(DIHE)=2269.741 E(IMPR)=413.217 E(VDW )=630.055 E(ELEC)=-18115.498 | | E(HARM)=0.000 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=34.091 | | 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 644687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7752.908 E(kin)=4412.211 temperature=301.224 | | Etotal =-12165.119 grad(E)=27.255 E(BOND)=1594.050 E(ANGL)=1280.269 | | E(DIHE)=2273.613 E(IMPR)=275.342 E(VDW )=643.346 E(ELEC)=-18280.807 | | E(HARM)=0.000 E(CDIH)=11.302 E(NCS )=0.000 E(NOE )=37.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7565.724 E(kin)=4454.098 temperature=304.084 | | Etotal =-12019.822 grad(E)=27.418 E(BOND)=1635.367 E(ANGL)=1313.544 | | E(DIHE)=2265.820 E(IMPR)=317.236 E(VDW )=607.716 E(ELEC)=-18210.986 | | E(HARM)=0.000 E(CDIH)=16.550 E(NCS )=0.000 E(NOE )=34.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.022 E(kin)=40.313 temperature=2.752 | | Etotal =114.185 grad(E)=0.347 E(BOND)=29.654 E(ANGL)=42.238 | | E(DIHE)=5.909 E(IMPR)=29.085 E(VDW )=14.042 E(ELEC)=49.509 | | E(HARM)=0.000 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=5.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7857.164 E(kin)=4401.747 temperature=300.510 | | Etotal =-12258.911 grad(E)=26.763 E(BOND)=1581.619 E(ANGL)=1277.916 | | E(DIHE)=2265.907 E(IMPR)=289.294 E(VDW )=666.521 E(ELEC)=-18385.917 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=32.850 | | 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)=-7804.033 E(kin)=4405.810 temperature=300.787 | | Etotal =-12209.843 grad(E)=27.041 E(BOND)=1617.680 E(ANGL)=1260.717 | | E(DIHE)=2261.838 E(IMPR)=304.989 E(VDW )=698.083 E(ELEC)=-18395.067 | | E(HARM)=0.000 E(CDIH)=11.894 E(NCS )=0.000 E(NOE )=30.023 | | 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)=24.424 E(kin)=25.641 temperature=1.751 | | Etotal =35.478 grad(E)=0.230 E(BOND)=30.383 E(ANGL)=27.726 | | E(DIHE)=5.334 E(IMPR)=10.590 E(VDW )=26.723 E(ELEC)=40.688 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=4.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7684.879 E(kin)=4429.954 temperature=302.436 | | Etotal =-12114.833 grad(E)=27.230 E(BOND)=1626.523 E(ANGL)=1287.131 | | E(DIHE)=2263.829 E(IMPR)=311.113 E(VDW )=652.899 E(ELEC)=-18303.027 | | E(HARM)=0.000 E(CDIH)=14.222 E(NCS )=0.000 E(NOE )=32.477 | | 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)=154.101 E(kin)=41.524 temperature=2.835 | | Etotal =127.183 grad(E)=0.350 E(BOND)=31.296 E(ANGL)=44.430 | | E(DIHE)=5.970 E(IMPR)=22.728 E(VDW )=49.972 E(ELEC)=102.590 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=5.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7916.795 E(kin)=4420.768 temperature=301.809 | | Etotal =-12337.563 grad(E)=26.692 E(BOND)=1583.221 E(ANGL)=1229.891 | | E(DIHE)=2269.155 E(IMPR)=279.035 E(VDW )=725.646 E(ELEC)=-18472.344 | | E(HARM)=0.000 E(CDIH)=9.684 E(NCS )=0.000 E(NOE )=38.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7860.440 E(kin)=4402.569 temperature=300.566 | | Etotal =-12263.009 grad(E)=26.952 E(BOND)=1604.111 E(ANGL)=1273.869 | | E(DIHE)=2266.422 E(IMPR)=293.008 E(VDW )=700.046 E(ELEC)=-18451.424 | | E(HARM)=0.000 E(CDIH)=12.187 E(NCS )=0.000 E(NOE )=38.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.815 E(kin)=35.582 temperature=2.429 | | Etotal =43.691 grad(E)=0.269 E(BOND)=32.185 E(ANGL)=23.749 | | E(DIHE)=3.678 E(IMPR)=7.906 E(VDW )=13.822 E(ELEC)=41.293 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=5.553 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7743.399 E(kin)=4420.826 temperature=301.813 | | Etotal =-12164.225 grad(E)=27.137 E(BOND)=1619.053 E(ANGL)=1282.710 | | E(DIHE)=2264.693 E(IMPR)=305.078 E(VDW )=668.615 E(ELEC)=-18352.493 | | E(HARM)=0.000 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=34.575 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.035 E(kin)=41.691 temperature=2.846 | | Etotal =127.668 grad(E)=0.350 E(BOND)=33.315 E(ANGL)=39.282 | | E(DIHE)=5.456 E(IMPR)=20.929 E(VDW )=47.143 E(ELEC)=111.708 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=6.285 | | 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 644873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7978.841 E(kin)=4422.807 temperature=301.948 | | Etotal =-12401.649 grad(E)=26.828 E(BOND)=1577.876 E(ANGL)=1273.464 | | E(DIHE)=2252.670 E(IMPR)=267.381 E(VDW )=688.837 E(ELEC)=-18506.561 | | E(HARM)=0.000 E(CDIH)=13.270 E(NCS )=0.000 E(NOE )=31.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7926.389 E(kin)=4401.845 temperature=300.517 | | Etotal =-12328.234 grad(E)=26.918 E(BOND)=1609.139 E(ANGL)=1255.908 | | E(DIHE)=2261.879 E(IMPR)=300.808 E(VDW )=699.446 E(ELEC)=-18501.425 | | E(HARM)=0.000 E(CDIH)=11.350 E(NCS )=0.000 E(NOE )=34.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.835 E(kin)=27.552 temperature=1.881 | | Etotal =36.710 grad(E)=0.209 E(BOND)=22.185 E(ANGL)=22.968 | | E(DIHE)=7.689 E(IMPR)=14.474 E(VDW )=30.413 E(ELEC)=28.539 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=4.472 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7789.147 E(kin)=4416.081 temperature=301.489 | | Etotal =-12205.227 grad(E)=27.082 E(BOND)=1616.574 E(ANGL)=1276.010 | | E(DIHE)=2263.990 E(IMPR)=304.011 E(VDW )=676.323 E(ELEC)=-18389.726 | | E(HARM)=0.000 E(CDIH)=12.995 E(NCS )=0.000 E(NOE )=34.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.188 E(kin)=39.509 temperature=2.697 | | Etotal =132.683 grad(E)=0.335 E(BOND)=31.207 E(ANGL)=37.735 | | E(DIHE)=6.212 E(IMPR)=19.604 E(VDW )=45.566 E(ELEC)=117.139 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=5.884 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : -0.01047 -0.01972 0.01442 ang. mom. [amu A/ps] : 51573.89623 125454.80401 -33281.75427 kin. ener. [Kcal/mol] : 0.20745 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8260.413 E(kin)=4046.233 temperature=276.239 | | Etotal =-12306.646 grad(E)=27.115 E(BOND)=1550.526 E(ANGL)=1314.389 | | E(DIHE)=2252.670 E(IMPR)=348.808 E(VDW )=688.837 E(ELEC)=-18506.561 | | E(HARM)=0.000 E(CDIH)=13.270 E(NCS )=0.000 E(NOE )=31.414 | | 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 645519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8628.872 E(kin)=4064.764 temperature=277.504 | | Etotal =-12693.636 grad(E)=26.009 E(BOND)=1523.781 E(ANGL)=1199.892 | | E(DIHE)=2248.225 E(IMPR)=273.757 E(VDW )=707.990 E(ELEC)=-18685.983 | | E(HARM)=0.000 E(CDIH)=10.433 E(NCS )=0.000 E(NOE )=28.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8485.226 E(kin)=4073.285 temperature=278.086 | | Etotal =-12558.511 grad(E)=26.580 E(BOND)=1552.811 E(ANGL)=1224.678 | | E(DIHE)=2254.796 E(IMPR)=282.514 E(VDW )=695.361 E(ELEC)=-18613.628 | | E(HARM)=0.000 E(CDIH)=10.984 E(NCS )=0.000 E(NOE )=33.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.462 E(kin)=30.407 temperature=2.076 | | Etotal =87.511 grad(E)=0.326 E(BOND)=45.846 E(ANGL)=25.825 | | E(DIHE)=3.025 E(IMPR)=13.424 E(VDW )=29.886 E(ELEC)=85.306 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=5.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8719.668 E(kin)=4039.107 temperature=275.752 | | Etotal =-12758.776 grad(E)=26.102 E(BOND)=1572.066 E(ANGL)=1194.934 | | E(DIHE)=2238.016 E(IMPR)=257.747 E(VDW )=772.420 E(ELEC)=-18845.054 | | E(HARM)=0.000 E(CDIH)=7.709 E(NCS )=0.000 E(NOE )=43.385 | | 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)=-8693.999 E(kin)=4038.924 temperature=275.740 | | Etotal =-12732.923 grad(E)=26.220 E(BOND)=1542.094 E(ANGL)=1207.037 | | E(DIHE)=2257.164 E(IMPR)=279.946 E(VDW )=717.050 E(ELEC)=-18786.421 | | E(HARM)=0.000 E(CDIH)=9.176 E(NCS )=0.000 E(NOE )=41.031 | | 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)=37.954 E(kin)=27.728 temperature=1.893 | | Etotal =42.245 grad(E)=0.299 E(BOND)=43.500 E(ANGL)=25.160 | | E(DIHE)=8.956 E(IMPR)=9.496 E(VDW )=26.634 E(ELEC)=49.736 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=5.559 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8589.612 E(kin)=4056.105 temperature=276.913 | | Etotal =-12645.717 grad(E)=26.400 E(BOND)=1547.453 E(ANGL)=1215.858 | | E(DIHE)=2255.980 E(IMPR)=281.230 E(VDW )=706.205 E(ELEC)=-18700.024 | | E(HARM)=0.000 E(CDIH)=10.080 E(NCS )=0.000 E(NOE )=37.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.265 E(kin)=33.792 temperature=2.307 | | Etotal =111.024 grad(E)=0.361 E(BOND)=45.009 E(ANGL)=26.977 | | E(DIHE)=6.788 E(IMPR)=11.698 E(VDW )=30.313 E(ELEC)=111.084 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=6.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8826.101 E(kin)=4003.423 temperature=273.316 | | Etotal =-12829.524 grad(E)=26.237 E(BOND)=1546.014 E(ANGL)=1177.709 | | E(DIHE)=2270.940 E(IMPR)=274.951 E(VDW )=792.724 E(ELEC)=-18932.453 | | E(HARM)=0.000 E(CDIH)=14.538 E(NCS )=0.000 E(NOE )=26.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8802.419 E(kin)=4040.599 temperature=275.854 | | Etotal =-12843.017 grad(E)=26.031 E(BOND)=1531.083 E(ANGL)=1169.295 | | E(DIHE)=2258.819 E(IMPR)=278.580 E(VDW )=786.439 E(ELEC)=-18909.832 | | E(HARM)=0.000 E(CDIH)=11.051 E(NCS )=0.000 E(NOE )=31.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.573 E(kin)=32.662 temperature=2.230 | | Etotal =36.896 grad(E)=0.257 E(BOND)=41.367 E(ANGL)=25.818 | | E(DIHE)=7.194 E(IMPR)=11.230 E(VDW )=14.629 E(ELEC)=25.193 | | E(HARM)=0.000 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=3.038 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8660.548 E(kin)=4050.936 temperature=276.560 | | Etotal =-12711.484 grad(E)=26.277 E(BOND)=1541.996 E(ANGL)=1200.337 | | E(DIHE)=2256.926 E(IMPR)=280.347 E(VDW )=732.950 E(ELEC)=-18769.960 | | E(HARM)=0.000 E(CDIH)=10.403 E(NCS )=0.000 E(NOE )=35.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.642 E(kin)=34.209 temperature=2.335 | | Etotal =131.612 grad(E)=0.373 E(BOND)=44.503 E(ANGL)=34.484 | | E(DIHE)=7.054 E(IMPR)=11.611 E(VDW )=45.983 E(ELEC)=134.982 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=6.423 | | 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 648220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8813.375 E(kin)=4000.480 temperature=273.115 | | Etotal =-12813.855 grad(E)=26.206 E(BOND)=1576.080 E(ANGL)=1190.832 | | E(DIHE)=2252.880 E(IMPR)=279.131 E(VDW )=693.999 E(ELEC)=-18844.187 | | E(HARM)=0.000 E(CDIH)=8.983 E(NCS )=0.000 E(NOE )=28.426 | | 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)=-8847.563 E(kin)=4027.103 temperature=274.933 | | Etotal =-12874.666 grad(E)=25.959 E(BOND)=1521.549 E(ANGL)=1168.618 | | E(DIHE)=2258.373 E(IMPR)=275.638 E(VDW )=726.748 E(ELEC)=-18872.136 | | E(HARM)=0.000 E(CDIH)=14.054 E(NCS )=0.000 E(NOE )=32.489 | | 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)=19.765 E(kin)=31.136 temperature=2.126 | | Etotal =37.312 grad(E)=0.314 E(BOND)=40.117 E(ANGL)=24.220 | | E(DIHE)=5.572 E(IMPR)=12.036 E(VDW )=51.116 E(ELEC)=67.000 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=3.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8707.302 E(kin)=4044.978 temperature=276.153 | | Etotal =-12752.279 grad(E)=26.198 E(BOND)=1536.885 E(ANGL)=1192.407 | | E(DIHE)=2257.288 E(IMPR)=279.169 E(VDW )=731.399 E(ELEC)=-18795.504 | | E(HARM)=0.000 E(CDIH)=11.316 E(NCS )=0.000 E(NOE )=34.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.671 E(kin)=35.022 temperature=2.391 | | Etotal =135.397 grad(E)=0.385 E(BOND)=44.341 E(ANGL)=35.031 | | E(DIHE)=6.743 E(IMPR)=11.895 E(VDW )=47.395 E(ELEC)=129.402 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=5.961 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : -0.04353 0.05371 0.03089 ang. mom. [amu A/ps] :-115709.91294 81252.76841 44757.55298 kin. ener. [Kcal/mol] : 1.68360 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9050.413 E(kin)=3662.815 temperature=250.063 | | Etotal =-12713.228 grad(E)=26.643 E(BOND)=1551.151 E(ANGL)=1231.262 | | E(DIHE)=2252.880 E(IMPR)=364.257 E(VDW )=693.999 E(ELEC)=-18844.187 | | E(HARM)=0.000 E(CDIH)=8.983 E(NCS )=0.000 E(NOE )=28.426 | | 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 649233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9547.164 E(kin)=3676.979 temperature=251.030 | | Etotal =-13224.144 grad(E)=25.256 E(BOND)=1464.298 E(ANGL)=1113.030 | | E(DIHE)=2250.571 E(IMPR)=275.738 E(VDW )=828.484 E(ELEC)=-19199.321 | | E(HARM)=0.000 E(CDIH)=12.587 E(NCS )=0.000 E(NOE )=30.468 | | 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)=-9357.746 E(kin)=3722.223 temperature=254.119 | | Etotal =-13079.970 grad(E)=25.405 E(BOND)=1458.769 E(ANGL)=1129.187 | | E(DIHE)=2252.196 E(IMPR)=268.411 E(VDW )=728.696 E(ELEC)=-18961.007 | | E(HARM)=0.000 E(CDIH)=11.896 E(NCS )=0.000 E(NOE )=31.883 | | 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)=157.029 E(kin)=39.670 temperature=2.708 | | Etotal =136.739 grad(E)=0.388 E(BOND)=28.052 E(ANGL)=29.666 | | E(DIHE)=3.495 E(IMPR)=22.829 E(VDW )=36.555 E(ELEC)=111.614 | | E(HARM)=0.000 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=2.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9655.237 E(kin)=3649.142 temperature=249.129 | | Etotal =-13304.379 grad(E)=25.014 E(BOND)=1444.524 E(ANGL)=1121.546 | | E(DIHE)=2251.831 E(IMPR)=247.014 E(VDW )=825.144 E(ELEC)=-19242.976 | | E(HARM)=0.000 E(CDIH)=9.719 E(NCS )=0.000 E(NOE )=38.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9608.902 E(kin)=3674.723 temperature=250.876 | | Etotal =-13283.625 grad(E)=24.956 E(BOND)=1433.680 E(ANGL)=1088.985 | | E(DIHE)=2247.805 E(IMPR)=258.982 E(VDW )=830.568 E(ELEC)=-19188.357 | | E(HARM)=0.000 E(CDIH)=9.285 E(NCS )=0.000 E(NOE )=35.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.145 E(kin)=24.372 temperature=1.664 | | Etotal =36.076 grad(E)=0.222 E(BOND)=35.414 E(ANGL)=21.468 | | E(DIHE)=3.272 E(IMPR)=10.293 E(VDW )=18.306 E(ELEC)=29.119 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=2.331 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9483.324 E(kin)=3698.473 temperature=252.497 | | Etotal =-13181.797 grad(E)=25.180 E(BOND)=1446.224 E(ANGL)=1109.086 | | E(DIHE)=2250.001 E(IMPR)=263.697 E(VDW )=779.632 E(ELEC)=-19074.682 | | E(HARM)=0.000 E(CDIH)=10.590 E(NCS )=0.000 E(NOE )=33.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.977 E(kin)=40.595 temperature=2.771 | | Etotal =142.718 grad(E)=0.388 E(BOND)=34.321 E(ANGL)=32.780 | | E(DIHE)=4.035 E(IMPR)=18.325 E(VDW )=58.568 E(ELEC)=139.910 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=3.115 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9679.007 E(kin)=3721.262 temperature=254.053 | | Etotal =-13400.269 grad(E)=24.586 E(BOND)=1411.968 E(ANGL)=1060.833 | | E(DIHE)=2260.551 E(IMPR)=247.808 E(VDW )=838.306 E(ELEC)=-19258.972 | | E(HARM)=0.000 E(CDIH)=9.477 E(NCS )=0.000 E(NOE )=29.760 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9693.834 E(kin)=3665.926 temperature=250.275 | | Etotal =-13359.760 grad(E)=24.834 E(BOND)=1420.816 E(ANGL)=1089.779 | | E(DIHE)=2258.252 E(IMPR)=254.388 E(VDW )=824.889 E(ELEC)=-19249.921 | | E(HARM)=0.000 E(CDIH)=9.593 E(NCS )=0.000 E(NOE )=32.445 | | 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)=17.951 E(kin)=30.809 temperature=2.103 | | Etotal =31.112 grad(E)=0.219 E(BOND)=24.991 E(ANGL)=25.718 | | E(DIHE)=9.314 E(IMPR)=9.741 E(VDW )=22.246 E(ELEC)=38.762 | | E(HARM)=0.000 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=2.974 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9553.494 E(kin)=3687.624 temperature=251.756 | | Etotal =-13241.118 grad(E)=25.065 E(BOND)=1437.755 E(ANGL)=1102.650 | | E(DIHE)=2252.751 E(IMPR)=260.594 E(VDW )=794.717 E(ELEC)=-19133.095 | | E(HARM)=0.000 E(CDIH)=10.258 E(NCS )=0.000 E(NOE )=33.252 | | 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 150 steps ----------------------- | E(kin)+E(total)=170.266 E(kin)=40.626 temperature=2.774 | | Etotal =144.705 grad(E)=0.378 E(BOND)=33.718 E(ANGL)=31.932 | | E(DIHE)=7.409 E(IMPR)=16.575 E(VDW )=53.916 E(ELEC)=142.741 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=3.122 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9740.026 E(kin)=3688.601 temperature=251.823 | | Etotal =-13428.627 grad(E)=24.495 E(BOND)=1402.861 E(ANGL)=1063.963 | | E(DIHE)=2247.299 E(IMPR)=263.452 E(VDW )=943.390 E(ELEC)=-19391.137 | | E(HARM)=0.000 E(CDIH)=10.348 E(NCS )=0.000 E(NOE )=31.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9728.640 E(kin)=3668.313 temperature=250.438 | | Etotal =-13396.953 grad(E)=24.795 E(BOND)=1426.381 E(ANGL)=1076.359 | | E(DIHE)=2253.531 E(IMPR)=254.529 E(VDW )=887.761 E(ELEC)=-19337.251 | | E(HARM)=0.000 E(CDIH)=9.098 E(NCS )=0.000 E(NOE )=32.640 | | 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)=15.463 E(kin)=20.172 temperature=1.377 | | Etotal =21.036 grad(E)=0.225 E(BOND)=26.174 E(ANGL)=15.963 | | E(DIHE)=6.502 E(IMPR)=9.650 E(VDW )=44.999 E(ELEC)=43.893 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=1.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9597.281 E(kin)=3682.796 temperature=251.427 | | Etotal =-13280.077 grad(E)=24.998 E(BOND)=1434.911 E(ANGL)=1096.077 | | E(DIHE)=2252.946 E(IMPR)=259.078 E(VDW )=817.978 E(ELEC)=-19184.134 | | E(HARM)=0.000 E(CDIH)=9.968 E(NCS )=0.000 E(NOE )=33.099 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.995 E(kin)=37.543 temperature=2.563 | | Etotal =142.719 grad(E)=0.365 E(BOND)=32.376 E(ANGL)=30.952 | | E(DIHE)=7.201 E(IMPR)=15.370 E(VDW )=65.647 E(ELEC)=153.551 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=2.874 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.02537 0.00040 -0.06432 ang. mom. [amu A/ps] : 23401.16167 49422.17597 197990.45418 kin. ener. [Kcal/mol] : 1.40370 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9945.240 E(kin)=3385.534 temperature=231.133 | | Etotal =-13330.773 grad(E)=25.223 E(BOND)=1380.657 E(ANGL)=1102.990 | | E(DIHE)=2247.299 E(IMPR)=344.483 E(VDW )=943.390 E(ELEC)=-19391.137 | | E(HARM)=0.000 E(CDIH)=10.348 E(NCS )=0.000 E(NOE )=31.197 | | 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 654383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10412.836 E(kin)=3336.459 temperature=227.782 | | Etotal =-13749.295 grad(E)=23.782 E(BOND)=1308.276 E(ANGL)=998.572 | | E(DIHE)=2249.918 E(IMPR)=247.805 E(VDW )=914.033 E(ELEC)=-19507.207 | | E(HARM)=0.000 E(CDIH)=9.545 E(NCS )=0.000 E(NOE )=29.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10278.119 E(kin)=3350.983 temperature=228.774 | | Etotal =-13629.102 grad(E)=24.375 E(BOND)=1358.649 E(ANGL)=1027.855 | | E(DIHE)=2246.961 E(IMPR)=258.224 E(VDW )=886.062 E(ELEC)=-19450.111 | | E(HARM)=0.000 E(CDIH)=10.281 E(NCS )=0.000 E(NOE )=32.978 | | 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)=129.789 E(kin)=54.450 temperature=3.717 | | Etotal =90.047 grad(E)=0.312 E(BOND)=25.723 E(ANGL)=27.048 | | E(DIHE)=7.588 E(IMPR)=16.154 E(VDW )=33.359 E(ELEC)=35.871 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=2.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10544.256 E(kin)=3309.733 temperature=225.958 | | Etotal =-13853.990 grad(E)=23.982 E(BOND)=1327.171 E(ANGL)=999.594 | | E(DIHE)=2252.884 E(IMPR)=250.682 E(VDW )=937.506 E(ELEC)=-19660.941 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=33.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10480.969 E(kin)=3312.320 temperature=226.134 | | Etotal =-13793.289 grad(E)=24.008 E(BOND)=1337.433 E(ANGL)=994.602 | | E(DIHE)=2254.034 E(IMPR)=249.399 E(VDW )=925.075 E(ELEC)=-19595.677 | | E(HARM)=0.000 E(CDIH)=9.206 E(NCS )=0.000 E(NOE )=32.640 | | 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)=40.665 E(kin)=17.388 temperature=1.187 | | Etotal =43.263 grad(E)=0.203 E(BOND)=14.591 E(ANGL)=14.943 | | E(DIHE)=5.418 E(IMPR)=10.269 E(VDW )=12.705 E(ELEC)=41.376 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=2.636 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10379.544 E(kin)=3331.652 temperature=227.454 | | Etotal =-13711.195 grad(E)=24.192 E(BOND)=1348.041 E(ANGL)=1011.228 | | E(DIHE)=2250.498 E(IMPR)=253.811 E(VDW )=905.569 E(ELEC)=-19522.894 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=32.809 | | 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 100 steps ----------------------- | E(kin)+E(total)=139.773 E(kin)=44.803 temperature=3.059 | | Etotal =108.302 grad(E)=0.321 E(BOND)=23.448 E(ANGL)=27.457 | | E(DIHE)=7.482 E(IMPR)=14.236 E(VDW )=31.900 E(ELEC)=82.442 | | E(HARM)=0.000 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=2.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10591.120 E(kin)=3257.758 temperature=222.409 | | Etotal =-13848.879 grad(E)=23.999 E(BOND)=1358.414 E(ANGL)=990.404 | | E(DIHE)=2257.012 E(IMPR)=241.973 E(VDW )=958.924 E(ELEC)=-19696.214 | | E(HARM)=0.000 E(CDIH)=6.932 E(NCS )=0.000 E(NOE )=33.676 | | 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)=-10564.788 E(kin)=3300.455 temperature=225.324 | | Etotal =-13865.242 grad(E)=23.803 E(BOND)=1330.538 E(ANGL)=979.864 | | E(DIHE)=2252.665 E(IMPR)=246.739 E(VDW )=924.330 E(ELEC)=-19640.673 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=31.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.613 E(kin)=16.361 temperature=1.117 | | Etotal =21.317 grad(E)=0.150 E(BOND)=15.540 E(ANGL)=17.259 | | E(DIHE)=5.031 E(IMPR)=8.202 E(VDW )=26.675 E(ELEC)=25.858 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=3.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10441.292 E(kin)=3321.253 temperature=226.744 | | Etotal =-13762.544 grad(E)=24.062 E(BOND)=1342.206 E(ANGL)=1000.773 | | E(DIHE)=2251.220 E(IMPR)=251.454 E(VDW )=911.822 E(ELEC)=-19562.154 | | E(HARM)=0.000 E(CDIH)=9.754 E(NCS )=0.000 E(NOE )=32.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.916 E(kin)=40.542 temperature=2.768 | | Etotal =115.085 grad(E)=0.331 E(BOND)=22.696 E(ANGL)=28.644 | | E(DIHE)=6.841 E(IMPR)=12.987 E(VDW )=31.525 E(ELEC)=88.525 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=3.047 | | 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 656861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10585.217 E(kin)=3293.897 temperature=224.876 | | Etotal =-13879.114 grad(E)=24.050 E(BOND)=1348.439 E(ANGL)=977.008 | | E(DIHE)=2252.251 E(IMPR)=251.099 E(VDW )=964.848 E(ELEC)=-19717.776 | | E(HARM)=0.000 E(CDIH)=9.022 E(NCS )=0.000 E(NOE )=35.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10575.301 E(kin)=3296.019 temperature=225.021 | | Etotal =-13871.320 grad(E)=23.818 E(BOND)=1330.843 E(ANGL)=989.229 | | E(DIHE)=2255.513 E(IMPR)=248.212 E(VDW )=945.853 E(ELEC)=-19678.367 | | E(HARM)=0.000 E(CDIH)=8.724 E(NCS )=0.000 E(NOE )=28.672 | | 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)=8.894 E(kin)=16.676 temperature=1.139 | | Etotal =18.709 grad(E)=0.196 E(BOND)=13.834 E(ANGL)=15.721 | | E(DIHE)=4.334 E(IMPR)=7.307 E(VDW )=10.524 E(ELEC)=23.131 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=4.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10474.794 E(kin)=3314.944 temperature=226.313 | | Etotal =-13789.738 grad(E)=24.001 E(BOND)=1339.366 E(ANGL)=997.887 | | E(DIHE)=2252.293 E(IMPR)=250.644 E(VDW )=920.330 E(ELEC)=-19591.207 | | E(HARM)=0.000 E(CDIH)=9.496 E(NCS )=0.000 E(NOE )=31.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.553 E(kin)=37.705 temperature=2.574 | | Etotal =110.632 grad(E)=0.321 E(BOND)=21.410 E(ANGL)=26.498 | | E(DIHE)=6.576 E(IMPR)=11.908 E(VDW )=31.467 E(ELEC)=92.431 | | E(HARM)=0.000 E(CDIH)=2.080 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.02763 -0.02221 0.01649 ang. mom. [amu A/ps] : -48981.64137 -74288.59580 55357.39822 kin. ener. [Kcal/mol] : 0.44875 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10907.417 E(kin)=2939.028 temperature=200.649 | | Etotal =-13846.445 grad(E)=24.224 E(BOND)=1327.886 E(ANGL)=1011.937 | | E(DIHE)=2252.251 E(IMPR)=269.393 E(VDW )=964.848 E(ELEC)=-19717.776 | | E(HARM)=0.000 E(CDIH)=9.022 E(NCS )=0.000 E(NOE )=35.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11328.296 E(kin)=2995.593 temperature=204.511 | | Etotal =-14323.889 grad(E)=22.488 E(BOND)=1267.226 E(ANGL)=882.186 | | E(DIHE)=2244.784 E(IMPR)=220.387 E(VDW )=980.369 E(ELEC)=-19966.038 | | E(HARM)=0.000 E(CDIH)=7.966 E(NCS )=0.000 E(NOE )=39.230 | | 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)=-11147.438 E(kin)=2981.356 temperature=203.539 | | Etotal =-14128.793 grad(E)=23.103 E(BOND)=1279.096 E(ANGL)=937.301 | | E(DIHE)=2251.879 E(IMPR)=229.313 E(VDW )=962.530 E(ELEC)=-19831.192 | | E(HARM)=0.000 E(CDIH)=10.091 E(NCS )=0.000 E(NOE )=32.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.384 E(kin)=22.355 temperature=1.526 | | Etotal =111.155 grad(E)=0.275 E(BOND)=23.503 E(ANGL)=25.742 | | E(DIHE)=4.973 E(IMPR)=12.275 E(VDW )=11.569 E(ELEC)=70.250 | | E(HARM)=0.000 E(CDIH)=1.487 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 658655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11431.252 E(kin)=2952.144 temperature=201.545 | | Etotal =-14383.396 grad(E)=22.423 E(BOND)=1276.895 E(ANGL)=917.054 | | E(DIHE)=2252.419 E(IMPR)=213.452 E(VDW )=1003.714 E(ELEC)=-20081.900 | | E(HARM)=0.000 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=27.080 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11411.245 E(kin)=2941.144 temperature=200.794 | | Etotal =-14352.389 grad(E)=22.596 E(BOND)=1248.591 E(ANGL)=899.426 | | E(DIHE)=2247.225 E(IMPR)=230.979 E(VDW )=1001.225 E(ELEC)=-20023.014 | | E(HARM)=0.000 E(CDIH)=9.228 E(NCS )=0.000 E(NOE )=33.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.100 E(kin)=20.781 temperature=1.419 | | Etotal =21.131 grad(E)=0.197 E(BOND)=24.812 E(ANGL)=18.455 | | E(DIHE)=3.012 E(IMPR)=8.988 E(VDW )=22.842 E(ELEC)=35.750 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=3.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11279.341 E(kin)=2961.250 temperature=202.166 | | Etotal =-14240.591 grad(E)=22.849 E(BOND)=1263.843 E(ANGL)=918.364 | | E(DIHE)=2249.552 E(IMPR)=230.146 E(VDW )=981.878 E(ELEC)=-19927.103 | | E(HARM)=0.000 E(CDIH)=9.660 E(NCS )=0.000 E(NOE )=33.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.449 E(kin)=29.496 temperature=2.014 | | Etotal =137.476 grad(E)=0.348 E(BOND)=28.577 E(ANGL)=29.330 | | E(DIHE)=4.724 E(IMPR)=10.790 E(VDW )=26.498 E(ELEC)=110.930 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=4.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 659841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11464.226 E(kin)=2973.380 temperature=202.995 | | Etotal =-14437.605 grad(E)=22.214 E(BOND)=1240.637 E(ANGL)=870.562 | | E(DIHE)=2250.139 E(IMPR)=218.794 E(VDW )=984.192 E(ELEC)=-20039.470 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=31.369 | | 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)=-11460.858 E(kin)=2933.671 temperature=200.284 | | Etotal =-14394.529 grad(E)=22.478 E(BOND)=1244.010 E(ANGL)=891.763 | | E(DIHE)=2248.937 E(IMPR)=229.213 E(VDW )=986.120 E(ELEC)=-20032.412 | | E(HARM)=0.000 E(CDIH)=7.213 E(NCS )=0.000 E(NOE )=30.627 | | 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)=11.682 E(kin)=14.926 temperature=1.019 | | Etotal =16.080 grad(E)=0.166 E(BOND)=26.559 E(ANGL)=18.004 | | E(DIHE)=5.927 E(IMPR)=11.811 E(VDW )=10.776 E(ELEC)=24.203 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=4.490 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11339.847 E(kin)=2952.057 temperature=201.539 | | Etotal =-14291.904 grad(E)=22.726 E(BOND)=1257.232 E(ANGL)=909.497 | | E(DIHE)=2249.347 E(IMPR)=229.835 E(VDW )=983.292 E(ELEC)=-19962.206 | | E(HARM)=0.000 E(CDIH)=8.844 E(NCS )=0.000 E(NOE )=32.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.257 E(kin)=28.693 temperature=1.959 | | Etotal =133.985 grad(E)=0.347 E(BOND)=29.444 E(ANGL)=28.962 | | E(DIHE)=5.165 E(IMPR)=11.150 E(VDW )=22.601 E(ELEC)=104.227 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=4.752 | | 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 661501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11518.348 E(kin)=2953.337 temperature=201.626 | | Etotal =-14471.685 grad(E)=22.370 E(BOND)=1225.123 E(ANGL)=883.991 | | E(DIHE)=2240.239 E(IMPR)=249.991 E(VDW )=1007.063 E(ELEC)=-20116.703 | | E(HARM)=0.000 E(CDIH)=7.231 E(NCS )=0.000 E(NOE )=31.380 | | 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)=-11480.158 E(kin)=2936.498 temperature=200.477 | | Etotal =-14416.656 grad(E)=22.405 E(BOND)=1239.450 E(ANGL)=899.408 | | E(DIHE)=2243.631 E(IMPR)=228.348 E(VDW )=992.048 E(ELEC)=-20060.762 | | E(HARM)=0.000 E(CDIH)=8.999 E(NCS )=0.000 E(NOE )=32.219 | | 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)=13.391 E(kin)=21.050 temperature=1.437 | | Etotal =27.918 grad(E)=0.217 E(BOND)=19.839 E(ANGL)=20.764 | | E(DIHE)=5.161 E(IMPR)=7.576 E(VDW )=14.521 E(ELEC)=37.837 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=1.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11374.925 E(kin)=2948.167 temperature=201.273 | | Etotal =-14323.092 grad(E)=22.646 E(BOND)=1252.787 E(ANGL)=906.975 | | E(DIHE)=2247.918 E(IMPR)=229.464 E(VDW )=985.481 E(ELEC)=-19986.845 | | E(HARM)=0.000 E(CDIH)=8.883 E(NCS )=0.000 E(NOE )=32.246 | | 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 200 steps ----------------------- | E(kin)+E(total)=147.698 E(kin)=27.814 temperature=1.899 | | Etotal =128.751 grad(E)=0.349 E(BOND)=28.424 E(ANGL)=27.495 | | E(DIHE)=5.726 E(IMPR)=10.392 E(VDW )=21.218 E(ELEC)=101.620 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=4.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00551 0.03257 -0.05342 ang. mom. [amu A/ps] : 62902.50283 15355.45658-126102.65356 kin. ener. [Kcal/mol] : 1.15851 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11931.199 E(kin)=2517.168 temperature=171.849 | | Etotal =-14448.367 grad(E)=22.430 E(BOND)=1207.272 E(ANGL)=917.982 | | E(DIHE)=2240.239 E(IMPR)=257.169 E(VDW )=1007.063 E(ELEC)=-20116.703 | | E(HARM)=0.000 E(CDIH)=7.231 E(NCS )=0.000 E(NOE )=31.380 | | 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 663346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12227.565 E(kin)=2586.132 temperature=176.557 | | Etotal =-14813.697 grad(E)=21.317 E(BOND)=1180.253 E(ANGL)=819.404 | | E(DIHE)=2260.126 E(IMPR)=209.451 E(VDW )=975.839 E(ELEC)=-20303.747 | | E(HARM)=0.000 E(CDIH)=7.896 E(NCS )=0.000 E(NOE )=37.082 | | 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)=-12094.138 E(kin)=2600.709 temperature=177.552 | | Etotal =-14694.847 grad(E)=21.493 E(BOND)=1176.406 E(ANGL)=846.826 | | E(DIHE)=2250.194 E(IMPR)=217.120 E(VDW )=971.996 E(ELEC)=-20196.427 | | E(HARM)=0.000 E(CDIH)=7.792 E(NCS )=0.000 E(NOE )=31.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.902 E(kin)=21.062 temperature=1.438 | | Etotal =81.310 grad(E)=0.287 E(BOND)=19.343 E(ANGL)=26.624 | | E(DIHE)=7.117 E(IMPR)=7.664 E(VDW )=10.291 E(ELEC)=60.485 | | E(HARM)=0.000 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=2.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 664885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12268.942 E(kin)=2565.804 temperature=175.169 | | Etotal =-14834.746 grad(E)=21.263 E(BOND)=1206.729 E(ANGL)=819.649 | | E(DIHE)=2256.800 E(IMPR)=209.923 E(VDW )=1108.864 E(ELEC)=-20467.466 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=27.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12269.199 E(kin)=2567.846 temperature=175.309 | | Etotal =-14837.045 grad(E)=21.105 E(BOND)=1159.853 E(ANGL)=812.182 | | E(DIHE)=2256.185 E(IMPR)=211.033 E(VDW )=1064.621 E(ELEC)=-20376.945 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=29.000 | | 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)=12.169 E(kin)=19.254 temperature=1.314 | | Etotal =17.266 grad(E)=0.157 E(BOND)=24.218 E(ANGL)=14.153 | | E(DIHE)=3.943 E(IMPR)=7.320 E(VDW )=61.039 E(ELEC)=55.476 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=1.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12181.668 E(kin)=2584.278 temperature=176.430 | | Etotal =-14765.946 grad(E)=21.299 E(BOND)=1168.130 E(ANGL)=829.504 | | E(DIHE)=2253.189 E(IMPR)=214.077 E(VDW )=1018.308 E(ELEC)=-20286.686 | | E(HARM)=0.000 E(CDIH)=7.409 E(NCS )=0.000 E(NOE )=30.123 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.292 E(kin)=26.022 temperature=1.777 | | Etotal =92.249 grad(E)=0.302 E(BOND)=23.427 E(ANGL)=27.470 | | E(DIHE)=6.486 E(IMPR)=8.089 E(VDW )=63.724 E(ELEC)=107.307 | | E(HARM)=0.000 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=2.513 | | 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 666811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12330.065 E(kin)=2552.018 temperature=174.228 | | Etotal =-14882.083 grad(E)=20.811 E(BOND)=1168.205 E(ANGL)=778.251 | | E(DIHE)=2249.547 E(IMPR)=203.668 E(VDW )=1088.282 E(ELEC)=-20409.576 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=34.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12325.067 E(kin)=2570.025 temperature=175.457 | | Etotal =-14895.093 grad(E)=20.985 E(BOND)=1152.586 E(ANGL)=797.586 | | E(DIHE)=2255.162 E(IMPR)=203.937 E(VDW )=1076.141 E(ELEC)=-20418.266 | | E(HARM)=0.000 E(CDIH)=6.867 E(NCS )=0.000 E(NOE )=30.894 | | 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)=20.776 E(kin)=22.098 temperature=1.509 | | Etotal =22.250 grad(E)=0.241 E(BOND)=26.516 E(ANGL)=18.108 | | E(DIHE)=2.848 E(IMPR)=5.470 E(VDW )=17.231 E(ELEC)=28.161 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=2.450 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12229.468 E(kin)=2579.527 temperature=176.106 | | Etotal =-14808.995 grad(E)=21.194 E(BOND)=1162.948 E(ANGL)=818.864 | | E(DIHE)=2253.847 E(IMPR)=210.697 E(VDW )=1037.586 E(ELEC)=-20330.546 | | E(HARM)=0.000 E(CDIH)=7.228 E(NCS )=0.000 E(NOE )=30.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.301 E(kin)=25.677 temperature=1.753 | | Etotal =97.697 grad(E)=0.319 E(BOND)=25.572 E(ANGL)=28.961 | | E(DIHE)=5.623 E(IMPR)=8.743 E(VDW )=59.576 E(ELEC)=108.574 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=2.519 | | 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 668709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12363.220 E(kin)=2551.903 temperature=174.220 | | Etotal =-14915.122 grad(E)=21.038 E(BOND)=1167.685 E(ANGL)=806.411 | | E(DIHE)=2240.059 E(IMPR)=221.294 E(VDW )=1091.264 E(ELEC)=-20479.206 | | E(HARM)=0.000 E(CDIH)=8.577 E(NCS )=0.000 E(NOE )=28.793 | | 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)=-12331.910 E(kin)=2567.783 temperature=175.304 | | Etotal =-14899.693 grad(E)=21.036 E(BOND)=1156.010 E(ANGL)=795.912 | | E(DIHE)=2245.814 E(IMPR)=206.291 E(VDW )=1077.311 E(ELEC)=-20416.286 | | E(HARM)=0.000 E(CDIH)=7.601 E(NCS )=0.000 E(NOE )=27.654 | | 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)=24.508 E(kin)=17.751 temperature=1.212 | | Etotal =30.761 grad(E)=0.154 E(BOND)=17.570 E(ANGL)=11.854 | | E(DIHE)=4.209 E(IMPR)=6.099 E(VDW )=23.569 E(ELEC)=29.753 | | E(HARM)=0.000 E(CDIH)=1.652 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12255.079 E(kin)=2576.591 temperature=175.906 | | Etotal =-14831.669 grad(E)=21.155 E(BOND)=1161.214 E(ANGL)=813.126 | | E(DIHE)=2251.839 E(IMPR)=209.595 E(VDW )=1047.517 E(ELEC)=-20351.981 | | E(HARM)=0.000 E(CDIH)=7.322 E(NCS )=0.000 E(NOE )=29.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.812 E(kin)=24.477 temperature=1.671 | | Etotal =94.538 grad(E)=0.295 E(BOND)=24.014 E(ANGL)=27.622 | | E(DIHE)=6.344 E(IMPR)=8.383 E(VDW )=55.649 E(ELEC)=102.181 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=3.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : -0.01021 0.01097 0.00620 ang. mom. [amu A/ps] :-125043.67114-185910.41316 -28619.81339 kin. ener. [Kcal/mol] : 0.07725 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12658.279 E(kin)=2227.633 temperature=152.082 | | Etotal =-14885.911 grad(E)=21.189 E(BOND)=1158.243 E(ANGL)=837.491 | | E(DIHE)=2240.059 E(IMPR)=228.867 E(VDW )=1091.264 E(ELEC)=-20479.206 | | E(HARM)=0.000 E(CDIH)=8.577 E(NCS )=0.000 E(NOE )=28.793 | | 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 670084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13078.024 E(kin)=2229.705 temperature=152.223 | | Etotal =-15307.729 grad(E)=19.549 E(BOND)=1099.414 E(ANGL)=712.514 | | E(DIHE)=2243.583 E(IMPR)=180.152 E(VDW )=1048.191 E(ELEC)=-20630.573 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=34.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12914.447 E(kin)=2248.081 temperature=153.478 | | Etotal =-15162.528 grad(E)=20.030 E(BOND)=1098.038 E(ANGL)=753.407 | | E(DIHE)=2242.254 E(IMPR)=202.459 E(VDW )=1067.224 E(ELEC)=-20562.362 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=30.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.828 E(kin)=25.310 temperature=1.728 | | Etotal =102.365 grad(E)=0.317 E(BOND)=28.892 E(ANGL)=24.667 | | E(DIHE)=3.653 E(IMPR)=9.266 E(VDW )=14.869 E(ELEC)=50.776 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=2.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13181.980 E(kin)=2209.442 temperature=150.840 | | Etotal =-15391.422 grad(E)=19.273 E(BOND)=1101.011 E(ANGL)=702.956 | | E(DIHE)=2249.040 E(IMPR)=188.363 E(VDW )=1182.598 E(ELEC)=-20853.102 | | E(HARM)=0.000 E(CDIH)=6.513 E(NCS )=0.000 E(NOE )=31.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13140.318 E(kin)=2208.762 temperature=150.794 | | Etotal =-15349.080 grad(E)=19.557 E(BOND)=1083.375 E(ANGL)=722.244 | | E(DIHE)=2248.733 E(IMPR)=192.406 E(VDW )=1123.908 E(ELEC)=-20756.745 | | E(HARM)=0.000 E(CDIH)=7.075 E(NCS )=0.000 E(NOE )=29.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.480 E(kin)=16.346 temperature=1.116 | | Etotal =32.786 grad(E)=0.193 E(BOND)=22.594 E(ANGL)=13.928 | | E(DIHE)=4.365 E(IMPR)=6.904 E(VDW )=47.369 E(ELEC)=76.468 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=2.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13027.383 E(kin)=2228.421 temperature=152.136 | | Etotal =-15255.804 grad(E)=19.794 E(BOND)=1090.707 E(ANGL)=737.826 | | E(DIHE)=2245.493 E(IMPR)=197.433 E(VDW )=1095.566 E(ELEC)=-20659.554 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=30.102 | | 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 100 steps ----------------------- | E(kin)+E(total)=143.462 E(kin)=28.989 temperature=1.979 | | Etotal =120.321 grad(E)=0.353 E(BOND)=26.951 E(ANGL)=25.377 | | E(DIHE)=5.167 E(IMPR)=9.593 E(VDW )=45.119 E(ELEC)=116.872 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=2.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13198.029 E(kin)=2194.371 temperature=149.811 | | Etotal =-15392.401 grad(E)=19.526 E(BOND)=1108.684 E(ANGL)=718.453 | | E(DIHE)=2246.743 E(IMPR)=180.280 E(VDW )=1200.964 E(ELEC)=-20886.764 | | E(HARM)=0.000 E(CDIH)=9.797 E(NCS )=0.000 E(NOE )=29.441 | | 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)=-13177.597 E(kin)=2199.388 temperature=150.154 | | Etotal =-15376.985 grad(E)=19.523 E(BOND)=1081.655 E(ANGL)=712.921 | | E(DIHE)=2250.909 E(IMPR)=186.774 E(VDW )=1205.650 E(ELEC)=-20853.386 | | E(HARM)=0.000 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=31.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.674 E(kin)=14.629 temperature=0.999 | | Etotal =17.459 grad(E)=0.191 E(BOND)=24.163 E(ANGL)=12.306 | | E(DIHE)=3.771 E(IMPR)=7.028 E(VDW )=14.272 E(ELEC)=27.136 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=3.193 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13077.454 E(kin)=2218.744 temperature=151.475 | | Etotal =-15296.198 grad(E)=19.703 E(BOND)=1087.689 E(ANGL)=729.524 | | E(DIHE)=2247.299 E(IMPR)=193.880 E(VDW )=1132.261 E(ELEC)=-20724.164 | | E(HARM)=0.000 E(CDIH)=6.719 E(NCS )=0.000 E(NOE )=30.595 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.949 E(kin)=28.617 temperature=1.954 | | Etotal =114.089 grad(E)=0.334 E(BOND)=26.402 E(ANGL)=24.852 | | E(DIHE)=5.390 E(IMPR)=10.152 E(VDW )=64.172 E(ELEC)=133.044 | | E(HARM)=0.000 E(CDIH)=1.820 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 670784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13160.184 E(kin)=2205.704 temperature=150.585 | | Etotal =-15365.888 grad(E)=19.581 E(BOND)=1091.041 E(ANGL)=728.807 | | E(DIHE)=2244.986 E(IMPR)=191.136 E(VDW )=1104.043 E(ELEC)=-20764.757 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=33.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13187.711 E(kin)=2192.868 temperature=149.709 | | Etotal =-15380.579 grad(E)=19.465 E(BOND)=1074.520 E(ANGL)=715.371 | | E(DIHE)=2249.156 E(IMPR)=189.946 E(VDW )=1150.346 E(ELEC)=-20797.629 | | E(HARM)=0.000 E(CDIH)=7.350 E(NCS )=0.000 E(NOE )=30.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.167 E(kin)=12.461 temperature=0.851 | | Etotal =17.383 grad(E)=0.151 E(BOND)=19.371 E(ANGL)=14.582 | | E(DIHE)=4.400 E(IMPR)=8.050 E(VDW )=25.527 E(ELEC)=41.269 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=3.361 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13105.018 E(kin)=2212.275 temperature=151.033 | | Etotal =-15317.293 grad(E)=19.644 E(BOND)=1084.397 E(ANGL)=725.986 | | E(DIHE)=2247.763 E(IMPR)=192.896 E(VDW )=1136.782 E(ELEC)=-20742.531 | | E(HARM)=0.000 E(CDIH)=6.877 E(NCS )=0.000 E(NOE )=30.536 | | 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 200 steps ----------------------- | E(kin)+E(total)=127.951 E(kin)=27.902 temperature=1.905 | | Etotal =105.702 grad(E)=0.316 E(BOND)=25.478 E(ANGL)=23.536 | | E(DIHE)=5.223 E(IMPR)=9.818 E(VDW )=57.557 E(ELEC)=121.298 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=3.020 | | 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] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.02086 0.01490 -0.03156 ang. mom. [amu A/ps] : -21391.60234 -78250.84373 92778.07883 kin. ener. [Kcal/mol] : 0.48538 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13458.520 E(kin)=1874.344 temperature=127.963 | | Etotal =-15332.863 grad(E)=19.776 E(BOND)=1091.041 E(ANGL)=756.769 | | E(DIHE)=2244.986 E(IMPR)=196.199 E(VDW )=1104.043 E(ELEC)=-20764.757 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=33.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13922.625 E(kin)=1845.245 temperature=125.976 | | Etotal =-15767.870 grad(E)=18.234 E(BOND)=1028.314 E(ANGL)=635.149 | | E(DIHE)=2241.717 E(IMPR)=174.992 E(VDW )=1177.715 E(ELEC)=-21065.644 | | E(HARM)=0.000 E(CDIH)=8.213 E(NCS )=0.000 E(NOE )=31.673 | | 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)=-13753.666 E(kin)=1886.762 temperature=128.810 | | Etotal =-15640.428 grad(E)=18.623 E(BOND)=1005.665 E(ANGL)=671.396 | | E(DIHE)=2245.161 E(IMPR)=179.013 E(VDW )=1117.761 E(ELEC)=-20895.165 | | E(HARM)=0.000 E(CDIH)=7.393 E(NCS )=0.000 E(NOE )=28.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.980 E(kin)=30.647 temperature=2.092 | | Etotal =110.612 grad(E)=0.360 E(BOND)=22.818 E(ANGL)=27.524 | | E(DIHE)=3.063 E(IMPR)=5.483 E(VDW )=23.120 E(ELEC)=92.698 | | E(HARM)=0.000 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=2.629 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 671254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13983.440 E(kin)=1841.738 temperature=125.737 | | Etotal =-15825.178 grad(E)=18.086 E(BOND)=1017.173 E(ANGL)=630.237 | | E(DIHE)=2237.679 E(IMPR)=171.073 E(VDW )=1243.470 E(ELEC)=-21164.852 | | E(HARM)=0.000 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=33.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13945.610 E(kin)=1838.383 temperature=125.508 | | Etotal =-15783.993 grad(E)=18.164 E(BOND)=994.909 E(ANGL)=647.547 | | E(DIHE)=2240.706 E(IMPR)=172.066 E(VDW )=1221.450 E(ELEC)=-21098.462 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=32.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.623 E(kin)=14.715 temperature=1.005 | | Etotal =25.549 grad(E)=0.106 E(BOND)=22.694 E(ANGL)=13.296 | | E(DIHE)=3.461 E(IMPR)=4.432 E(VDW )=13.287 E(ELEC)=33.812 | | E(HARM)=0.000 E(CDIH)=1.174 E(NCS )=0.000 E(NOE )=3.046 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13849.638 E(kin)=1862.572 temperature=127.159 | | Etotal =-15712.210 grad(E)=18.394 E(BOND)=1000.287 E(ANGL)=659.471 | | E(DIHE)=2242.933 E(IMPR)=175.540 E(VDW )=1169.606 E(ELEC)=-20996.813 | | E(HARM)=0.000 E(CDIH)=6.574 E(NCS )=0.000 E(NOE )=30.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.989 E(kin)=34.103 temperature=2.328 | | Etotal =107.687 grad(E)=0.351 E(BOND)=23.383 E(ANGL)=24.685 | | E(DIHE)=3.955 E(IMPR)=6.076 E(VDW )=55.167 E(ELEC)=123.290 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=3.390 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14003.886 E(kin)=1853.211 temperature=126.520 | | Etotal =-15857.097 grad(E)=17.843 E(BOND)=988.486 E(ANGL)=629.091 | | E(DIHE)=2242.253 E(IMPR)=169.838 E(VDW )=1225.565 E(ELEC)=-21142.878 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=25.882 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14006.015 E(kin)=1833.505 temperature=125.175 | | Etotal =-15839.520 grad(E)=17.987 E(BOND)=984.631 E(ANGL)=633.895 | | E(DIHE)=2245.513 E(IMPR)=175.683 E(VDW )=1217.970 E(ELEC)=-21132.454 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=28.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.879 E(kin)=12.277 temperature=0.838 | | Etotal =12.396 grad(E)=0.112 E(BOND)=16.974 E(ANGL)=7.734 | | E(DIHE)=3.235 E(IMPR)=5.867 E(VDW )=21.628 E(ELEC)=31.040 | | E(HARM)=0.000 E(CDIH)=1.184 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13901.764 E(kin)=1852.883 temperature=126.498 | | Etotal =-15754.647 grad(E)=18.258 E(BOND)=995.068 E(ANGL)=650.946 | | E(DIHE)=2243.793 E(IMPR)=175.588 E(VDW )=1185.727 E(ELEC)=-21042.027 | | E(HARM)=0.000 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=29.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.056 E(kin)=31.833 temperature=2.173 | | Etotal =106.696 grad(E)=0.351 E(BOND)=22.694 E(ANGL)=23.907 | | E(DIHE)=3.924 E(IMPR)=6.007 E(VDW )=52.006 E(ELEC)=120.596 | | E(HARM)=0.000 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=3.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13978.955 E(kin)=1845.596 temperature=126.000 | | Etotal =-15824.551 grad(E)=17.814 E(BOND)=1003.753 E(ANGL)=642.051 | | E(DIHE)=2240.685 E(IMPR)=180.885 E(VDW )=1298.630 E(ELEC)=-21227.221 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=30.436 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13997.112 E(kin)=1827.815 temperature=124.786 | | Etotal =-15824.927 grad(E)=17.964 E(BOND)=991.732 E(ANGL)=640.693 | | E(DIHE)=2243.955 E(IMPR)=181.730 E(VDW )=1269.996 E(ELEC)=-21188.276 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=28.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.912 E(kin)=13.476 temperature=0.920 | | Etotal =17.874 grad(E)=0.092 E(BOND)=18.030 E(ANGL)=11.468 | | E(DIHE)=2.628 E(IMPR)=4.422 E(VDW )=17.389 E(ELEC)=24.384 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=4.528 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13925.601 E(kin)=1846.616 temperature=126.070 | | Etotal =-15772.217 grad(E)=18.185 E(BOND)=994.234 E(ANGL)=648.383 | | E(DIHE)=2243.834 E(IMPR)=177.123 E(VDW )=1206.794 E(ELEC)=-21078.589 | | E(HARM)=0.000 E(CDIH)=6.663 E(NCS )=0.000 E(NOE )=29.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.388 E(kin)=30.385 temperature=2.074 | | Etotal =97.693 grad(E)=0.333 E(BOND)=21.671 E(ANGL)=21.937 | | E(DIHE)=3.644 E(IMPR)=6.247 E(VDW )=58.614 E(ELEC)=122.746 | | E(HARM)=0.000 E(CDIH)=1.454 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00528 -0.01885 0.00216 ang. mom. [amu A/ps] : -18136.19688 12355.87191 29453.91354 kin. ener. [Kcal/mol] : 0.11394 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14373.364 E(kin)=1428.641 temperature=97.534 | | Etotal =-15802.005 grad(E)=17.926 E(BOND)=1003.753 E(ANGL)=664.596 | | E(DIHE)=2240.685 E(IMPR)=180.885 E(VDW )=1298.630 E(ELEC)=-21227.221 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=30.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14756.566 E(kin)=1472.154 temperature=100.505 | | Etotal =-16228.721 grad(E)=16.190 E(BOND)=939.774 E(ANGL)=541.137 | | E(DIHE)=2239.777 E(IMPR)=156.474 E(VDW )=1293.017 E(ELEC)=-21431.460 | | E(HARM)=0.000 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=25.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14604.984 E(kin)=1512.096 temperature=103.232 | | Etotal =-16117.080 grad(E)=16.527 E(BOND)=930.963 E(ANGL)=568.475 | | E(DIHE)=2240.186 E(IMPR)=166.356 E(VDW )=1286.872 E(ELEC)=-21342.549 | | E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=25.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.095 E(kin)=27.771 temperature=1.896 | | Etotal =110.645 grad(E)=0.437 E(BOND)=23.149 E(ANGL)=29.556 | | E(DIHE)=2.829 E(IMPR)=6.945 E(VDW )=11.608 E(ELEC)=73.343 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=1.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14789.554 E(kin)=1471.964 temperature=100.492 | | Etotal =-16261.518 grad(E)=15.912 E(BOND)=956.349 E(ANGL)=540.349 | | E(DIHE)=2228.953 E(IMPR)=159.044 E(VDW )=1344.084 E(ELEC)=-21532.147 | | E(HARM)=0.000 E(CDIH)=8.064 E(NCS )=0.000 E(NOE )=33.785 | | 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)=-14773.127 E(kin)=1468.383 temperature=100.247 | | Etotal =-16241.510 grad(E)=16.112 E(BOND)=918.869 E(ANGL)=544.078 | | E(DIHE)=2240.382 E(IMPR)=158.163 E(VDW )=1320.146 E(ELEC)=-21457.953 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=28.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.287 E(kin)=9.655 temperature=0.659 | | Etotal =13.907 grad(E)=0.196 E(BOND)=24.296 E(ANGL)=10.259 | | E(DIHE)=4.246 E(IMPR)=5.533 E(VDW )=23.145 E(ELEC)=44.372 | | E(HARM)=0.000 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=2.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14689.055 E(kin)=1490.240 temperature=101.740 | | Etotal =-16179.295 grad(E)=16.320 E(BOND)=924.916 E(ANGL)=556.276 | | E(DIHE)=2240.284 E(IMPR)=162.259 E(VDW )=1303.509 E(ELEC)=-21400.251 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=27.389 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.724 E(kin)=30.165 temperature=2.059 | | Etotal =100.442 grad(E)=0.397 E(BOND)=24.488 E(ANGL)=25.263 | | E(DIHE)=3.609 E(IMPR)=7.497 E(VDW )=24.739 E(ELEC)=83.687 | | E(HARM)=0.000 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=2.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14814.206 E(kin)=1466.144 temperature=100.095 | | Etotal =-16280.350 grad(E)=15.956 E(BOND)=919.547 E(ANGL)=529.216 | | E(DIHE)=2235.262 E(IMPR)=159.216 E(VDW )=1305.858 E(ELEC)=-21468.575 | | E(HARM)=0.000 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=30.714 | | 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)=-14808.631 E(kin)=1467.655 temperature=100.198 | | Etotal =-16276.286 grad(E)=16.047 E(BOND)=912.369 E(ANGL)=550.491 | | E(DIHE)=2232.619 E(IMPR)=152.864 E(VDW )=1323.852 E(ELEC)=-21485.399 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=30.641 | | 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)=7.136 E(kin)=10.422 temperature=0.712 | | Etotal =9.903 grad(E)=0.152 E(BOND)=23.183 E(ANGL)=10.217 | | E(DIHE)=3.406 E(IMPR)=4.136 E(VDW )=21.502 E(ELEC)=29.716 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=1.940 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14728.914 E(kin)=1482.711 temperature=101.226 | | Etotal =-16211.625 grad(E)=16.229 E(BOND)=920.734 E(ANGL)=554.348 | | E(DIHE)=2237.729 E(IMPR)=159.127 E(VDW )=1310.290 E(ELEC)=-21428.634 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=28.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.044 E(kin)=27.498 temperature=1.877 | | Etotal =94.069 grad(E)=0.360 E(BOND)=24.777 E(ANGL)=21.627 | | E(DIHE)=5.060 E(IMPR)=7.924 E(VDW )=25.575 E(ELEC)=81.083 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=2.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14778.466 E(kin)=1470.850 temperature=100.416 | | Etotal =-16249.315 grad(E)=16.203 E(BOND)=927.631 E(ANGL)=545.143 | | E(DIHE)=2237.105 E(IMPR)=159.893 E(VDW )=1282.109 E(ELEC)=-21436.093 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=28.428 | | 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)=-14798.559 E(kin)=1460.765 temperature=99.727 | | Etotal =-16259.324 grad(E)=16.095 E(BOND)=913.589 E(ANGL)=546.136 | | E(DIHE)=2238.558 E(IMPR)=158.318 E(VDW )=1298.080 E(ELEC)=-21448.843 | | E(HARM)=0.000 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=28.102 | | 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)=15.338 E(kin)=9.397 temperature=0.642 | | Etotal =17.790 grad(E)=0.131 E(BOND)=26.136 E(ANGL)=13.385 | | E(DIHE)=2.160 E(IMPR)=5.214 E(VDW )=6.301 E(ELEC)=22.208 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=2.584 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14746.325 E(kin)=1477.225 temperature=100.851 | | Etotal =-16223.550 grad(E)=16.195 E(BOND)=918.947 E(ANGL)=552.295 | | E(DIHE)=2237.936 E(IMPR)=158.925 E(VDW )=1307.237 E(ELEC)=-21433.686 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=28.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.377 E(kin)=26.067 temperature=1.780 | | Etotal =84.513 grad(E)=0.324 E(BOND)=25.313 E(ANGL)=20.205 | | E(DIHE)=4.528 E(IMPR)=7.349 E(VDW )=22.988 E(ELEC)=71.629 | | E(HARM)=0.000 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=2.882 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : -0.01436 0.00880 0.00675 ang. mom. [amu A/ps] : 40548.71995 -54300.55146 57628.60917 kin. ener. [Kcal/mol] : 0.09665 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15159.419 E(kin)=1089.896 temperature=74.408 | | Etotal =-16249.315 grad(E)=16.203 E(BOND)=927.631 E(ANGL)=545.143 | | E(DIHE)=2237.105 E(IMPR)=159.893 E(VDW )=1282.109 E(ELEC)=-21436.093 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=28.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15554.548 E(kin)=1118.339 temperature=76.350 | | Etotal =-16672.887 grad(E)=13.814 E(BOND)=831.079 E(ANGL)=454.288 | | E(DIHE)=2224.998 E(IMPR)=133.737 E(VDW )=1324.094 E(ELEC)=-21680.794 | | E(HARM)=0.000 E(CDIH)=9.024 E(NCS )=0.000 E(NOE )=30.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15405.363 E(kin)=1146.538 temperature=78.275 | | Etotal =-16551.901 grad(E)=14.549 E(BOND)=849.303 E(ANGL)=477.604 | | E(DIHE)=2231.309 E(IMPR)=141.202 E(VDW )=1293.439 E(ELEC)=-21578.572 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=27.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.086 E(kin)=27.549 temperature=1.881 | | Etotal =107.133 grad(E)=0.441 E(BOND)=22.537 E(ANGL)=18.775 | | E(DIHE)=3.301 E(IMPR)=4.622 E(VDW )=23.595 E(ELEC)=92.233 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=1.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15602.860 E(kin)=1101.512 temperature=75.201 | | Etotal =-16704.372 grad(E)=13.912 E(BOND)=857.792 E(ANGL)=426.188 | | E(DIHE)=2229.160 E(IMPR)=133.377 E(VDW )=1394.080 E(ELEC)=-21783.745 | | E(HARM)=0.000 E(CDIH)=10.189 E(NCS )=0.000 E(NOE )=28.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15575.690 E(kin)=1104.272 temperature=75.389 | | Etotal =-16679.962 grad(E)=14.035 E(BOND)=838.073 E(ANGL)=464.127 | | E(DIHE)=2227.152 E(IMPR)=131.459 E(VDW )=1369.711 E(ELEC)=-21745.476 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=28.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.951 E(kin)=10.067 temperature=0.687 | | Etotal =16.565 grad(E)=0.200 E(BOND)=15.738 E(ANGL)=11.003 | | E(DIHE)=2.139 E(IMPR)=3.729 E(VDW )=16.805 E(ELEC)=32.703 | | E(HARM)=0.000 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=1.588 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15490.527 E(kin)=1125.405 temperature=76.832 | | Etotal =-16615.931 grad(E)=14.292 E(BOND)=843.688 E(ANGL)=470.866 | | E(DIHE)=2229.230 E(IMPR)=136.331 E(VDW )=1331.575 E(ELEC)=-21662.024 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=28.362 | | 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 100 steps ----------------------- | E(kin)+E(total)=123.584 E(kin)=29.610 temperature=2.022 | | Etotal =99.879 grad(E)=0.428 E(BOND)=20.232 E(ANGL)=16.798 | | E(DIHE)=3.472 E(IMPR)=6.432 E(VDW )=43.289 E(ELEC)=108.409 | | E(HARM)=0.000 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=1.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15593.363 E(kin)=1106.973 temperature=75.574 | | Etotal =-16700.335 grad(E)=14.051 E(BOND)=845.477 E(ANGL)=452.366 | | E(DIHE)=2237.020 E(IMPR)=137.348 E(VDW )=1390.023 E(ELEC)=-21796.389 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=29.166 | | 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)=-15604.266 E(kin)=1097.722 temperature=74.942 | | Etotal =-16701.988 grad(E)=13.949 E(BOND)=833.083 E(ANGL)=457.099 | | E(DIHE)=2234.069 E(IMPR)=135.316 E(VDW )=1393.657 E(ELEC)=-21788.645 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=28.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.562 E(kin)=9.456 temperature=0.646 | | Etotal =11.472 grad(E)=0.157 E(BOND)=13.424 E(ANGL)=9.432 | | E(DIHE)=3.366 E(IMPR)=4.521 E(VDW )=10.983 E(ELEC)=21.176 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=1.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15528.440 E(kin)=1116.177 temperature=76.202 | | Etotal =-16644.617 grad(E)=14.178 E(BOND)=840.153 E(ANGL)=466.277 | | E(DIHE)=2230.843 E(IMPR)=135.992 E(VDW )=1352.269 E(ELEC)=-21704.231 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=28.300 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.329 E(kin)=28.011 temperature=1.912 | | Etotal =91.324 grad(E)=0.396 E(BOND)=18.919 E(ANGL)=16.121 | | E(DIHE)=4.125 E(IMPR)=5.884 E(VDW )=46.325 E(ELEC)=107.459 | | E(HARM)=0.000 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=1.549 | | 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 681468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15578.143 E(kin)=1075.302 temperature=73.412 | | Etotal =-16653.445 grad(E)=14.238 E(BOND)=843.711 E(ANGL)=491.590 | | E(DIHE)=2229.845 E(IMPR)=138.582 E(VDW )=1341.510 E(ELEC)=-21731.149 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=28.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15598.697 E(kin)=1096.102 temperature=74.832 | | Etotal =-16694.799 grad(E)=13.967 E(BOND)=832.618 E(ANGL)=459.195 | | E(DIHE)=2233.165 E(IMPR)=139.204 E(VDW )=1360.915 E(ELEC)=-21754.500 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=29.172 | | 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)=8.240 E(kin)=10.138 temperature=0.692 | | Etotal =14.730 grad(E)=0.133 E(BOND)=11.227 E(ANGL)=13.375 | | E(DIHE)=2.020 E(IMPR)=4.213 E(VDW )=17.448 E(ELEC)=25.155 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=2.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15546.004 E(kin)=1111.158 temperature=75.859 | | Etotal =-16657.162 grad(E)=14.125 E(BOND)=838.269 E(ANGL)=464.506 | | E(DIHE)=2231.424 E(IMPR)=136.795 E(VDW )=1354.430 E(ELEC)=-21716.798 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=28.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.663 E(kin)=26.262 temperature=1.793 | | Etotal =82.350 grad(E)=0.361 E(BOND)=17.624 E(ANGL)=15.781 | | E(DIHE)=3.846 E(IMPR)=5.686 E(VDW )=41.226 E(ELEC)=96.398 | | E(HARM)=0.000 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=1.719 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.02163 0.00385 0.00711 ang. mom. [amu A/ps] : 5127.04500 -23547.55193 9939.59743 kin. ener. [Kcal/mol] : 0.15652 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15928.123 E(kin)=725.322 temperature=49.518 | | Etotal =-16653.445 grad(E)=14.238 E(BOND)=843.711 E(ANGL)=491.590 | | E(DIHE)=2229.845 E(IMPR)=138.582 E(VDW )=1341.510 E(ELEC)=-21731.149 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=28.625 | | 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 682024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16345.445 E(kin)=736.205 temperature=50.261 | | Etotal =-17081.650 grad(E)=11.628 E(BOND)=762.970 E(ANGL)=390.656 | | E(DIHE)=2229.235 E(IMPR)=117.744 E(VDW )=1383.498 E(ELEC)=-21999.039 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=28.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16184.497 E(kin)=783.118 temperature=53.464 | | Etotal =-16967.615 grad(E)=12.080 E(BOND)=762.488 E(ANGL)=403.861 | | E(DIHE)=2232.070 E(IMPR)=120.650 E(VDW )=1325.503 E(ELEC)=-21844.961 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=28.153 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.668 E(kin)=27.284 temperature=1.863 | | Etotal =108.533 grad(E)=0.582 E(BOND)=16.601 E(ANGL)=27.266 | | E(DIHE)=2.268 E(IMPR)=3.283 E(VDW )=29.277 E(ELEC)=89.488 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=1.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16402.012 E(kin)=734.860 temperature=50.169 | | Etotal =-17136.872 grad(E)=11.298 E(BOND)=754.231 E(ANGL)=373.381 | | E(DIHE)=2225.101 E(IMPR)=121.407 E(VDW )=1470.370 E(ELEC)=-22115.612 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=28.429 | | 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)=-16376.027 E(kin)=739.114 temperature=50.460 | | Etotal =-17115.141 grad(E)=11.386 E(BOND)=747.391 E(ANGL)=380.947 | | E(DIHE)=2229.699 E(IMPR)=115.393 E(VDW )=1438.400 E(ELEC)=-22060.262 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=27.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.676 E(kin)=9.643 temperature=0.658 | | Etotal =17.957 grad(E)=0.262 E(BOND)=14.239 E(ANGL)=9.489 | | E(DIHE)=1.801 E(IMPR)=3.350 E(VDW )=25.200 E(ELEC)=44.391 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=0.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16280.262 E(kin)=761.116 temperature=51.962 | | Etotal =-17041.378 grad(E)=11.733 E(BOND)=754.940 E(ANGL)=392.404 | | E(DIHE)=2230.884 E(IMPR)=118.021 E(VDW )=1381.951 E(ELEC)=-21952.612 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=27.995 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.073 E(kin)=30.046 temperature=2.051 | | Etotal =107.201 grad(E)=0.570 E(BOND)=17.209 E(ANGL)=23.410 | | E(DIHE)=2.366 E(IMPR)=4.232 E(VDW )=62.710 E(ELEC)=128.756 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=1.484 | | 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 683823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16400.075 E(kin)=750.603 temperature=51.244 | | Etotal =-17150.677 grad(E)=10.898 E(BOND)=744.734 E(ANGL)=367.266 | | E(DIHE)=2220.389 E(IMPR)=115.039 E(VDW )=1454.253 E(ELEC)=-22088.337 | | E(HARM)=0.000 E(CDIH)=7.442 E(NCS )=0.000 E(NOE )=28.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16404.286 E(kin)=732.221 temperature=49.989 | | Etotal =-17136.506 grad(E)=11.268 E(BOND)=749.209 E(ANGL)=381.281 | | E(DIHE)=2223.671 E(IMPR)=114.913 E(VDW )=1480.805 E(ELEC)=-22119.269 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=27.267 | | 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)=5.940 E(kin)=8.515 temperature=0.581 | | Etotal =10.280 grad(E)=0.192 E(BOND)=10.734 E(ANGL)=7.233 | | E(DIHE)=1.706 E(IMPR)=2.657 E(VDW )=11.056 E(ELEC)=15.631 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=1.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16321.603 E(kin)=751.484 temperature=51.304 | | Etotal =-17073.087 grad(E)=11.578 E(BOND)=753.029 E(ANGL)=388.696 | | E(DIHE)=2228.480 E(IMPR)=116.985 E(VDW )=1414.903 E(ELEC)=-22008.164 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=27.753 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.715 E(kin)=28.488 temperature=1.945 | | Etotal =98.527 grad(E)=0.526 E(BOND)=15.593 E(ANGL)=20.255 | | E(DIHE)=4.033 E(IMPR)=4.055 E(VDW )=69.527 E(ELEC)=131.551 | | E(HARM)=0.000 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=1.464 | | 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 684417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16367.553 E(kin)=722.107 temperature=49.299 | | Etotal =-17089.660 grad(E)=11.504 E(BOND)=760.495 E(ANGL)=393.742 | | E(DIHE)=2229.090 E(IMPR)=117.727 E(VDW )=1407.206 E(ELEC)=-22030.202 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=27.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16384.939 E(kin)=728.019 temperature=49.702 | | Etotal =-17112.958 grad(E)=11.356 E(BOND)=749.516 E(ANGL)=383.596 | | E(DIHE)=2224.359 E(IMPR)=116.745 E(VDW )=1440.376 E(ELEC)=-22058.407 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=25.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.053 E(kin)=6.448 temperature=0.440 | | Etotal =12.223 grad(E)=0.145 E(BOND)=12.406 E(ANGL)=8.639 | | E(DIHE)=2.569 E(IMPR)=2.662 E(VDW )=17.904 E(ELEC)=21.967 | | E(HARM)=0.000 E(CDIH)=0.683 E(NCS )=0.000 E(NOE )=1.587 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16337.437 E(kin)=745.618 temperature=50.904 | | Etotal =-17083.055 grad(E)=11.522 E(BOND)=752.151 E(ANGL)=387.421 | | E(DIHE)=2227.450 E(IMPR)=116.925 E(VDW )=1421.271 E(ELEC)=-22020.725 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=27.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.871 E(kin)=26.876 temperature=1.835 | | Etotal =87.270 grad(E)=0.471 E(BOND)=14.938 E(ANGL)=18.200 | | E(DIHE)=4.127 E(IMPR)=3.757 E(VDW )=61.865 E(ELEC)=116.504 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=1.707 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 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: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 SELRPN: 849 atoms have been selected out of 4914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 SELRPN: 4914 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 SELRPN: 5 atoms have been selected out of 4914 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: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 SELRPN: 7 atoms have been selected out of 4914 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: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 SELRPN: 6 atoms have been selected out of 4914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 95 atoms have been selected out of 4914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 SELRPN: 102 atoms have been selected out of 4914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4914 atoms have been selected out of 4914 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= 14742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00806 -0.00618 0.01362 ang. mom. [amu A/ps] : -55391.71265 -2109.24554 10768.41657 kin. ener. [Kcal/mol] : 0.08479 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16719.634 E(kin)=370.025 temperature=25.262 | | Etotal =-17089.660 grad(E)=11.504 E(BOND)=760.495 E(ANGL)=393.742 | | E(DIHE)=2229.090 E(IMPR)=117.727 E(VDW )=1407.206 E(ELEC)=-22030.202 | | E(HARM)=0.000 E(CDIH)=5.085 E(NCS )=0.000 E(NOE )=27.197 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17127.658 E(kin)=382.280 temperature=26.098 | | Etotal =-17509.938 grad(E)=7.955 E(BOND)=670.144 E(ANGL)=302.319 | | E(DIHE)=2220.625 E(IMPR)=97.265 E(VDW )=1447.303 E(ELEC)=-22280.278 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=27.484 | | 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)=-16977.805 E(kin)=415.750 temperature=28.384 | | Etotal =-17393.555 grad(E)=8.728 E(BOND)=675.895 E(ANGL)=321.859 | | E(DIHE)=2223.656 E(IMPR)=102.590 E(VDW )=1414.100 E(ELEC)=-22162.531 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=26.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.967 E(kin)=26.502 temperature=1.809 | | Etotal =102.127 grad(E)=0.700 E(BOND)=16.982 E(ANGL)=18.865 | | E(DIHE)=2.094 E(IMPR)=3.892 E(VDW )=21.820 E(ELEC)=85.496 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=1.211 | | 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 685213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17179.258 E(kin)=368.603 temperature=25.165 | | Etotal =-17547.861 grad(E)=7.587 E(BOND)=670.544 E(ANGL)=296.969 | | E(DIHE)=2220.954 E(IMPR)=99.315 E(VDW )=1555.491 E(ELEC)=-22421.278 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=25.857 | | 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)=-17160.056 E(kin)=372.035 temperature=25.399 | | Etotal =-17532.091 grad(E)=7.817 E(BOND)=660.408 E(ANGL)=301.755 | | E(DIHE)=2220.174 E(IMPR)=96.161 E(VDW )=1514.119 E(ELEC)=-22355.713 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=26.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.616 E(kin)=6.830 temperature=0.466 | | Etotal =12.827 grad(E)=0.236 E(BOND)=8.646 E(ANGL)=5.965 | | E(DIHE)=0.910 E(IMPR)=2.606 E(VDW )=35.721 E(ELEC)=46.564 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=1.446 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17068.930 E(kin)=393.893 temperature=26.891 | | Etotal =-17462.823 grad(E)=8.272 E(BOND)=668.151 E(ANGL)=311.807 | | E(DIHE)=2221.915 E(IMPR)=99.375 E(VDW )=1464.109 E(ELEC)=-22259.122 | | E(HARM)=0.000 E(CDIH)=4.623 E(NCS )=0.000 E(NOE )=26.319 | | 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)=126.809 E(kin)=29.194 temperature=1.993 | | Etotal =100.475 grad(E)=0.693 E(BOND)=15.542 E(ANGL)=17.227 | | E(DIHE)=2.374 E(IMPR)=4.615 E(VDW )=58.112 E(ELEC)=118.611 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=1.355 | | 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 685722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17169.646 E(kin)=368.780 temperature=25.177 | | Etotal =-17538.426 grad(E)=7.623 E(BOND)=668.295 E(ANGL)=299.408 | | E(DIHE)=2228.985 E(IMPR)=94.407 E(VDW )=1504.180 E(ELEC)=-22364.374 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=26.329 | | 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)=-17178.419 E(kin)=365.032 temperature=24.921 | | Etotal =-17543.451 grad(E)=7.725 E(BOND)=660.585 E(ANGL)=301.530 | | E(DIHE)=2226.071 E(IMPR)=97.251 E(VDW )=1538.110 E(ELEC)=-22398.076 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=26.551 | | 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)=3.408 E(kin)=4.718 temperature=0.322 | | Etotal =6.467 grad(E)=0.137 E(BOND)=7.829 E(ANGL)=3.925 | | E(DIHE)=2.861 E(IMPR)=2.282 E(VDW )=16.205 E(ELEC)=23.538 | | E(HARM)=0.000 E(CDIH)=0.436 E(NCS )=0.000 E(NOE )=0.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17105.427 E(kin)=384.272 temperature=26.235 | | Etotal =-17489.699 grad(E)=8.090 E(BOND)=665.629 E(ANGL)=308.381 | | E(DIHE)=2223.300 E(IMPR)=98.667 E(VDW )=1488.776 E(ELEC)=-22305.440 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=26.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.707 E(kin)=27.581 temperature=1.883 | | Etotal =90.492 grad(E)=0.626 E(BOND)=13.935 E(ANGL)=15.049 | | E(DIHE)=3.213 E(IMPR)=4.116 E(VDW )=59.631 E(ELEC)=117.705 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=1.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17139.540 E(kin)=358.341 temperature=24.464 | | Etotal =-17497.881 grad(E)=8.102 E(BOND)=673.610 E(ANGL)=315.485 | | E(DIHE)=2224.194 E(IMPR)=103.734 E(VDW )=1435.477 E(ELEC)=-22280.872 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=26.453 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17157.286 E(kin)=362.457 temperature=24.745 | | Etotal =-17519.743 grad(E)=7.835 E(BOND)=658.148 E(ANGL)=304.955 | | E(DIHE)=2227.794 E(IMPR)=98.179 E(VDW )=1456.071 E(ELEC)=-22295.142 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=25.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.919 E(kin)=3.320 temperature=0.227 | | Etotal =9.678 grad(E)=0.097 E(BOND)=8.512 E(ANGL)=6.008 | | E(DIHE)=2.737 E(IMPR)=2.066 E(VDW )=19.156 E(ELEC)=23.417 | | E(HARM)=0.000 E(CDIH)=0.352 E(NCS )=0.000 E(NOE )=0.851 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17118.391 E(kin)=378.819 temperature=25.862 | | Etotal =-17497.210 grad(E)=8.026 E(BOND)=663.759 E(ANGL)=307.525 | | E(DIHE)=2224.424 E(IMPR)=98.545 E(VDW )=1480.600 E(ELEC)=-22302.866 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=26.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.767 E(kin)=25.739 temperature=1.757 | | Etotal =79.588 grad(E)=0.556 E(BOND)=13.200 E(ANGL)=13.456 | | E(DIHE)=3.661 E(IMPR)=3.717 E(VDW )=54.398 E(ELEC)=102.703 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=1.100 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 20.15831 -11.19520 18.68974 velocity [A/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= 14742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17497.881 grad(E)=8.102 E(BOND)=673.610 E(ANGL)=315.485 | | E(DIHE)=2224.194 E(IMPR)=103.734 E(VDW )=1435.477 E(ELEC)=-22280.872 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=26.453 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17505.833 grad(E)=7.806 E(BOND)=669.869 E(ANGL)=312.101 | | E(DIHE)=2224.150 E(IMPR)=102.838 E(VDW )=1435.338 E(ELEC)=-22280.588 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=26.448 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17564.016 grad(E)=5.447 E(BOND)=640.926 E(ANGL)=287.593 | | E(DIHE)=2223.807 E(IMPR)=97.306 E(VDW )=1434.179 E(ELEC)=-22278.035 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=26.408 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17608.112 grad(E)=5.028 E(BOND)=609.235 E(ANGL)=270.542 | | E(DIHE)=2223.406 E(IMPR)=99.455 E(VDW )=1432.413 E(ELEC)=-22273.155 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=26.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17617.518 grad(E)=8.185 E(BOND)=586.771 E(ANGL)=267.540 | | E(DIHE)=2223.329 E(IMPR)=113.971 E(VDW )=1431.330 E(ELEC)=-22270.573 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=26.376 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17631.983 grad(E)=4.046 E(BOND)=593.977 E(ANGL)=267.819 | | E(DIHE)=2223.328 E(IMPR)=92.816 E(VDW )=1431.737 E(ELEC)=-22271.704 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=26.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17655.548 grad(E)=2.529 E(BOND)=581.724 E(ANGL)=262.560 | | E(DIHE)=2223.093 E(IMPR)=88.254 E(VDW )=1430.835 E(ELEC)=-22272.123 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=26.388 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17664.495 grad(E)=2.895 E(BOND)=576.192 E(ANGL)=260.022 | | E(DIHE)=2222.925 E(IMPR)=88.692 E(VDW )=1430.013 E(ELEC)=-22272.583 | | E(HARM)=0.000 E(CDIH)=3.809 E(NCS )=0.000 E(NOE )=26.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17669.768 grad(E)=4.910 E(BOND)=572.867 E(ANGL)=257.812 | | E(DIHE)=2222.975 E(IMPR)=93.730 E(VDW )=1428.270 E(ELEC)=-22275.292 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=26.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17674.383 grad(E)=2.670 E(BOND)=573.339 E(ANGL)=258.125 | | E(DIHE)=2222.909 E(IMPR)=86.484 E(VDW )=1428.941 E(ELEC)=-22274.191 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=26.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17685.607 grad(E)=2.022 E(BOND)=570.390 E(ANGL)=255.645 | | E(DIHE)=2222.893 E(IMPR)=84.586 E(VDW )=1427.286 E(ELEC)=-22276.082 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=26.187 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17687.014 grad(E)=2.723 E(BOND)=569.907 E(ANGL)=254.999 | | E(DIHE)=2222.921 E(IMPR)=86.145 E(VDW )=1426.504 E(ELEC)=-22277.027 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=26.109 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17700.851 grad(E)=2.503 E(BOND)=567.878 E(ANGL)=250.921 | | E(DIHE)=2221.985 E(IMPR)=85.385 E(VDW )=1423.689 E(ELEC)=-22280.023 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=25.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17700.978 grad(E)=2.752 E(BOND)=567.986 E(ANGL)=250.694 | | E(DIHE)=2221.901 E(IMPR)=86.063 E(VDW )=1423.417 E(ELEC)=-22280.336 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=25.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17711.057 grad(E)=3.022 E(BOND)=568.544 E(ANGL)=246.902 | | E(DIHE)=2221.646 E(IMPR)=87.902 E(VDW )=1420.322 E(ELEC)=-22285.762 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=25.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17711.902 grad(E)=2.288 E(BOND)=567.839 E(ANGL)=247.348 | | E(DIHE)=2221.687 E(IMPR)=85.522 E(VDW )=1420.938 E(ELEC)=-22284.590 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=25.716 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17723.176 grad(E)=1.698 E(BOND)=567.823 E(ANGL)=244.714 | | E(DIHE)=2222.031 E(IMPR)=83.657 E(VDW )=1419.310 E(ELEC)=-22290.154 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=25.695 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17726.820 grad(E)=2.503 E(BOND)=570.159 E(ANGL)=243.567 | | E(DIHE)=2222.556 E(IMPR)=84.901 E(VDW )=1417.962 E(ELEC)=-22295.552 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=25.689 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17742.223 grad(E)=2.463 E(BOND)=572.506 E(ANGL)=242.555 | | E(DIHE)=2221.420 E(IMPR)=86.298 E(VDW )=1415.317 E(ELEC)=-22309.940 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=25.726 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17742.240 grad(E)=2.545 E(BOND)=572.711 E(ANGL)=242.625 | | E(DIHE)=2221.393 E(IMPR)=86.580 E(VDW )=1415.248 E(ELEC)=-22310.421 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=25.728 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17748.134 grad(E)=4.491 E(BOND)=575.904 E(ANGL)=242.804 | | E(DIHE)=2221.358 E(IMPR)=93.069 E(VDW )=1413.530 E(ELEC)=-22324.444 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=25.876 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17751.772 grad(E)=2.601 E(BOND)=573.441 E(ANGL)=242.146 | | E(DIHE)=2221.350 E(IMPR)=86.762 E(VDW )=1414.020 E(ELEC)=-22319.109 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=25.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17761.547 grad(E)=1.633 E(BOND)=575.054 E(ANGL)=240.224 | | E(DIHE)=2221.704 E(IMPR)=84.754 E(VDW )=1413.391 E(ELEC)=-22326.356 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=25.955 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17761.553 grad(E)=1.674 E(BOND)=575.170 E(ANGL)=240.207 | | E(DIHE)=2221.717 E(IMPR)=84.832 E(VDW )=1413.383 E(ELEC)=-22326.546 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=25.959 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17767.246 grad(E)=1.259 E(BOND)=574.379 E(ANGL)=238.307 | | E(DIHE)=2221.637 E(IMPR)=84.061 E(VDW )=1413.046 E(ELEC)=-22328.400 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=26.032 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17768.371 grad(E)=1.782 E(BOND)=574.723 E(ANGL)=237.567 | | E(DIHE)=2221.631 E(IMPR)=84.717 E(VDW )=1412.888 E(ELEC)=-22329.663 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=26.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17772.957 grad(E)=2.886 E(BOND)=574.325 E(ANGL)=236.191 | | E(DIHE)=2221.794 E(IMPR)=86.615 E(VDW )=1412.379 E(ELEC)=-22334.108 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=26.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-17773.508 grad(E)=2.128 E(BOND)=574.169 E(ANGL)=236.353 | | E(DIHE)=2221.746 E(IMPR)=84.949 E(VDW )=1412.468 E(ELEC)=-22333.014 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=26.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17780.343 grad(E)=1.491 E(BOND)=573.071 E(ANGL)=235.865 | | E(DIHE)=2221.922 E(IMPR)=83.399 E(VDW )=1412.329 E(ELEC)=-22336.833 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=26.163 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17781.180 grad(E)=1.963 E(BOND)=573.194 E(ANGL)=236.035 | | E(DIHE)=2222.039 E(IMPR)=83.956 E(VDW )=1412.350 E(ELEC)=-22338.712 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=26.180 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17787.144 grad(E)=1.952 E(BOND)=571.785 E(ANGL)=236.651 | | E(DIHE)=2222.184 E(IMPR)=83.462 E(VDW )=1412.441 E(ELEC)=-22343.776 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=26.229 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17787.191 grad(E)=1.788 E(BOND)=571.787 E(ANGL)=236.542 | | E(DIHE)=2222.168 E(IMPR)=83.167 E(VDW )=1412.418 E(ELEC)=-22343.368 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=26.224 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17792.194 grad(E)=1.402 E(BOND)=570.235 E(ANGL)=236.306 | | E(DIHE)=2222.268 E(IMPR)=82.842 E(VDW )=1412.907 E(ELEC)=-22346.909 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=26.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17792.194 grad(E)=1.408 E(BOND)=570.234 E(ANGL)=236.309 | | E(DIHE)=2222.269 E(IMPR)=82.853 E(VDW )=1412.910 E(ELEC)=-22346.925 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=26.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17796.319 grad(E)=1.052 E(BOND)=569.121 E(ANGL)=235.017 | | E(DIHE)=2222.274 E(IMPR)=82.241 E(VDW )=1413.477 E(ELEC)=-22348.505 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=26.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17796.823 grad(E)=1.408 E(BOND)=568.969 E(ANGL)=234.652 | | E(DIHE)=2222.304 E(IMPR)=82.717 E(VDW )=1413.795 E(ELEC)=-22349.279 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=26.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17802.054 grad(E)=1.754 E(BOND)=568.890 E(ANGL)=233.061 | | E(DIHE)=2222.020 E(IMPR)=83.549 E(VDW )=1414.691 E(ELEC)=-22354.065 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=26.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17802.144 grad(E)=2.005 E(BOND)=569.038 E(ANGL)=232.945 | | E(DIHE)=2221.982 E(IMPR)=84.047 E(VDW )=1414.847 E(ELEC)=-22354.777 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=26.059 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17806.758 grad(E)=1.662 E(BOND)=570.909 E(ANGL)=232.811 | | E(DIHE)=2221.755 E(IMPR)=83.691 E(VDW )=1416.299 E(ELEC)=-22361.838 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=25.856 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17806.841 grad(E)=1.448 E(BOND)=570.573 E(ANGL)=232.744 | | E(DIHE)=2221.778 E(IMPR)=83.337 E(VDW )=1416.111 E(ELEC)=-22361.013 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=25.879 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17810.636 grad(E)=1.093 E(BOND)=570.766 E(ANGL)=232.553 | | E(DIHE)=2221.824 E(IMPR)=82.698 E(VDW )=1417.046 E(ELEC)=-22365.101 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=25.790 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17812.261 grad(E)=1.662 E(BOND)=571.963 E(ANGL)=232.896 | | E(DIHE)=2221.914 E(IMPR)=83.157 E(VDW )=1418.285 E(ELEC)=-22370.027 | | E(HARM)=0.000 E(CDIH)=3.864 E(NCS )=0.000 E(NOE )=25.688 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17813.948 grad(E)=2.754 E(BOND)=574.065 E(ANGL)=233.805 | | E(DIHE)=2222.013 E(IMPR)=84.651 E(VDW )=1420.562 E(ELEC)=-22378.440 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=25.512 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17815.470 grad(E)=1.483 E(BOND)=572.857 E(ANGL)=233.233 | | E(DIHE)=2221.964 E(IMPR)=82.458 E(VDW )=1419.584 E(ELEC)=-22375.020 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=25.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17819.014 grad(E)=1.036 E(BOND)=572.796 E(ANGL)=233.071 | | E(DIHE)=2221.898 E(IMPR)=81.761 E(VDW )=1420.599 E(ELEC)=-22378.409 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=25.492 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17819.646 grad(E)=1.408 E(BOND)=573.243 E(ANGL)=233.240 | | E(DIHE)=2221.878 E(IMPR)=82.090 E(VDW )=1421.295 E(ELEC)=-22380.553 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=25.438 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17822.562 grad(E)=1.645 E(BOND)=574.010 E(ANGL)=233.049 | | E(DIHE)=2221.641 E(IMPR)=82.504 E(VDW )=1422.970 E(ELEC)=-22385.722 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=25.346 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17822.718 grad(E)=1.318 E(BOND)=573.725 E(ANGL)=233.003 | | E(DIHE)=2221.679 E(IMPR)=81.990 E(VDW )=1422.646 E(ELEC)=-22384.776 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=25.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17825.757 grad(E)=1.046 E(BOND)=574.108 E(ANGL)=232.724 | | E(DIHE)=2221.715 E(IMPR)=81.721 E(VDW )=1424.120 E(ELEC)=-22389.166 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=25.348 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17825.807 grad(E)=1.184 E(BOND)=574.262 E(ANGL)=232.744 | | E(DIHE)=2221.726 E(IMPR)=81.898 E(VDW )=1424.346 E(ELEC)=-22389.808 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=25.346 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17828.908 grad(E)=1.020 E(BOND)=574.090 E(ANGL)=232.651 | | E(DIHE)=2221.962 E(IMPR)=81.369 E(VDW )=1425.846 E(ELEC)=-22393.909 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=25.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17829.106 grad(E)=1.294 E(BOND)=574.253 E(ANGL)=232.761 | | E(DIHE)=2222.056 E(IMPR)=81.598 E(VDW )=1426.356 E(ELEC)=-22395.233 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=25.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17831.697 grad(E)=1.686 E(BOND)=573.571 E(ANGL)=232.808 | | E(DIHE)=2221.977 E(IMPR)=82.165 E(VDW )=1428.410 E(ELEC)=-22399.751 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=25.443 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17831.822 grad(E)=1.369 E(BOND)=573.576 E(ANGL)=232.726 | | E(DIHE)=2221.988 E(IMPR)=81.696 E(VDW )=1428.033 E(ELEC)=-22398.956 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=25.435 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17835.000 grad(E)=0.914 E(BOND)=572.181 E(ANGL)=232.427 | | E(DIHE)=2221.961 E(IMPR)=81.044 E(VDW )=1429.763 E(ELEC)=-22401.466 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=25.435 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17835.094 grad(E)=1.064 E(BOND)=572.054 E(ANGL)=232.477 | | E(DIHE)=2221.963 E(IMPR)=81.164 E(VDW )=1430.135 E(ELEC)=-22401.977 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=25.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17837.459 grad(E)=0.991 E(BOND)=570.700 E(ANGL)=232.045 | | E(DIHE)=2222.369 E(IMPR)=80.750 E(VDW )=1431.731 E(ELEC)=-22404.125 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=25.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17837.550 grad(E)=1.202 E(BOND)=570.503 E(ANGL)=232.029 | | E(DIHE)=2222.473 E(IMPR)=80.884 E(VDW )=1432.125 E(ELEC)=-22404.638 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=25.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17838.584 grad(E)=1.718 E(BOND)=570.205 E(ANGL)=232.209 | | E(DIHE)=2222.666 E(IMPR)=81.471 E(VDW )=1434.405 E(ELEC)=-22408.611 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=25.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17839.105 grad(E)=0.994 E(BOND)=570.170 E(ANGL)=232.043 | | E(DIHE)=2222.591 E(IMPR)=80.625 E(VDW )=1433.554 E(ELEC)=-22407.156 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=25.407 | | 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= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-17840.742 grad(E)=0.715 E(BOND)=570.320 E(ANGL)=231.951 | | E(DIHE)=2222.465 E(IMPR)=80.629 E(VDW )=1434.618 E(ELEC)=-22409.742 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=25.415 | | 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= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17841.404 grad(E)=1.026 E(BOND)=570.845 E(ANGL)=232.078 | | E(DIHE)=2222.345 E(IMPR)=81.211 E(VDW )=1435.885 E(ELEC)=-22412.736 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=25.426 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17843.488 grad(E)=1.305 E(BOND)=571.834 E(ANGL)=231.374 | | E(DIHE)=2222.509 E(IMPR)=81.671 E(VDW )=1438.456 E(ELEC)=-22418.268 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=25.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17843.506 grad(E)=1.190 E(BOND)=571.710 E(ANGL)=231.406 | | E(DIHE)=2222.492 E(IMPR)=81.514 E(VDW )=1438.231 E(ELEC)=-22417.796 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=25.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17845.546 grad(E)=1.090 E(BOND)=572.420 E(ANGL)=230.525 | | E(DIHE)=2222.695 E(IMPR)=81.373 E(VDW )=1440.662 E(ELEC)=-22422.210 | | E(HARM)=0.000 E(CDIH)=3.482 E(NCS )=0.000 E(NOE )=25.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17845.547 grad(E)=1.058 E(BOND)=572.387 E(ANGL)=230.542 | | E(DIHE)=2222.688 E(IMPR)=81.339 E(VDW )=1440.590 E(ELEC)=-22422.082 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=25.506 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17847.587 grad(E)=0.756 E(BOND)=572.486 E(ANGL)=229.961 | | E(DIHE)=2222.568 E(IMPR)=80.965 E(VDW )=1442.501 E(ELEC)=-22425.153 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=25.562 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17847.742 grad(E)=0.955 E(BOND)=572.683 E(ANGL)=229.855 | | E(DIHE)=2222.537 E(IMPR)=81.110 E(VDW )=1443.208 E(ELEC)=-22426.260 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=25.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17849.447 grad(E)=1.100 E(BOND)=573.268 E(ANGL)=229.940 | | E(DIHE)=2222.344 E(IMPR)=81.290 E(VDW )=1445.472 E(ELEC)=-22430.929 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=25.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17849.451 grad(E)=1.051 E(BOND)=573.225 E(ANGL)=229.926 | | E(DIHE)=2222.352 E(IMPR)=81.233 E(VDW )=1445.370 E(ELEC)=-22430.722 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=25.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17851.227 grad(E)=0.887 E(BOND)=574.075 E(ANGL)=230.331 | | E(DIHE)=2222.378 E(IMPR)=80.741 E(VDW )=1447.639 E(ELEC)=-22435.549 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=25.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17851.230 grad(E)=0.922 E(BOND)=574.127 E(ANGL)=230.358 | | E(DIHE)=2222.380 E(IMPR)=80.760 E(VDW )=1447.735 E(ELEC)=-22435.748 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=25.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17852.707 grad(E)=1.023 E(BOND)=574.239 E(ANGL)=230.434 | | E(DIHE)=2222.245 E(IMPR)=80.709 E(VDW )=1449.719 E(ELEC)=-22439.191 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=25.642 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17852.716 grad(E)=1.106 E(BOND)=574.270 E(ANGL)=230.456 | | E(DIHE)=2222.234 E(IMPR)=80.777 E(VDW )=1449.888 E(ELEC)=-22439.479 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=25.641 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17854.306 grad(E)=0.768 E(BOND)=574.173 E(ANGL)=230.406 | | E(DIHE)=2221.981 E(IMPR)=80.686 E(VDW )=1452.032 E(ELEC)=-22442.714 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=25.607 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17854.314 grad(E)=0.822 E(BOND)=574.191 E(ANGL)=230.419 | | E(DIHE)=2221.963 E(IMPR)=80.744 E(VDW )=1452.197 E(ELEC)=-22442.957 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=25.605 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17855.704 grad(E)=0.582 E(BOND)=573.473 E(ANGL)=229.911 | | E(DIHE)=2222.002 E(IMPR)=80.481 E(VDW )=1453.515 E(ELEC)=-22444.193 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=25.578 | | 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= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17856.394 grad(E)=0.799 E(BOND)=572.922 E(ANGL)=229.515 | | E(DIHE)=2222.067 E(IMPR)=80.528 E(VDW )=1455.348 E(ELEC)=-22445.862 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=25.544 | | 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= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-17857.788 grad(E)=1.220 E(BOND)=572.604 E(ANGL)=229.638 | | E(DIHE)=2222.353 E(IMPR)=80.463 E(VDW )=1458.452 E(ELEC)=-22450.288 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=25.486 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17857.917 grad(E)=0.927 E(BOND)=572.561 E(ANGL)=229.542 | | E(DIHE)=2222.282 E(IMPR)=80.240 E(VDW )=1457.740 E(ELEC)=-22449.292 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=25.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17858.924 grad(E)=1.131 E(BOND)=572.808 E(ANGL)=230.198 | | E(DIHE)=2222.238 E(IMPR)=80.203 E(VDW )=1460.161 E(ELEC)=-22453.472 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=25.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-17859.055 grad(E)=0.812 E(BOND)=572.673 E(ANGL)=229.981 | | E(DIHE)=2222.247 E(IMPR)=79.963 E(VDW )=1459.540 E(ELEC)=-22452.416 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=25.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17860.205 grad(E)=0.596 E(BOND)=572.593 E(ANGL)=230.170 | | E(DIHE)=2222.101 E(IMPR)=79.920 E(VDW )=1460.895 E(ELEC)=-22454.800 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=25.426 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17860.336 grad(E)=0.790 E(BOND)=572.655 E(ANGL)=230.324 | | E(DIHE)=2222.038 E(IMPR)=80.125 E(VDW )=1461.542 E(ELEC)=-22455.921 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=25.410 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-17861.599 grad(E)=0.857 E(BOND)=572.287 E(ANGL)=230.226 | | E(DIHE)=2222.252 E(IMPR)=80.063 E(VDW )=1463.568 E(ELEC)=-22458.822 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=25.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17861.601 grad(E)=0.892 E(BOND)=572.283 E(ANGL)=230.229 | | E(DIHE)=2222.261 E(IMPR)=80.089 E(VDW )=1463.654 E(ELEC)=-22458.944 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=25.354 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17862.829 grad(E)=0.835 E(BOND)=572.250 E(ANGL)=230.074 | | E(DIHE)=2222.324 E(IMPR)=80.281 E(VDW )=1465.777 E(ELEC)=-22462.288 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=25.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17862.830 grad(E)=0.811 E(BOND)=572.244 E(ANGL)=230.073 | | E(DIHE)=2222.322 E(IMPR)=80.254 E(VDW )=1465.716 E(ELEC)=-22462.193 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=25.303 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17864.046 grad(E)=0.759 E(BOND)=572.637 E(ANGL)=229.967 | | E(DIHE)=2222.100 E(IMPR)=80.543 E(VDW )=1467.475 E(ELEC)=-22465.494 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=25.264 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17864.095 grad(E)=0.924 E(BOND)=572.796 E(ANGL)=229.980 | | E(DIHE)=2222.049 E(IMPR)=80.748 E(VDW )=1467.911 E(ELEC)=-22466.298 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=25.255 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17865.030 grad(E)=0.969 E(BOND)=574.002 E(ANGL)=230.066 | | E(DIHE)=2221.947 E(IMPR)=81.070 E(VDW )=1470.149 E(ELEC)=-22470.992 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=25.212 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17865.098 grad(E)=0.744 E(BOND)=573.708 E(ANGL)=230.019 | | E(DIHE)=2221.966 E(IMPR)=80.824 E(VDW )=1469.680 E(ELEC)=-22470.022 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=25.221 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17866.126 grad(E)=0.522 E(BOND)=574.123 E(ANGL)=229.883 | | E(DIHE)=2222.020 E(IMPR)=80.659 E(VDW )=1470.906 E(ELEC)=-22472.451 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=25.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-17866.644 grad(E)=0.700 E(BOND)=575.023 E(ANGL)=229.891 | | E(DIHE)=2222.115 E(IMPR)=80.727 E(VDW )=1472.621 E(ELEC)=-22475.781 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=25.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-17867.826 grad(E)=0.907 E(BOND)=575.035 E(ANGL)=229.775 | | E(DIHE)=2221.804 E(IMPR)=81.023 E(VDW )=1475.099 E(ELEC)=-22479.274 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=25.164 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17867.848 grad(E)=0.793 E(BOND)=574.990 E(ANGL)=229.761 | | E(DIHE)=2221.836 E(IMPR)=80.905 E(VDW )=1474.795 E(ELEC)=-22478.853 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=25.165 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17868.853 grad(E)=0.980 E(BOND)=574.732 E(ANGL)=229.599 | | E(DIHE)=2221.679 E(IMPR)=80.980 E(VDW )=1477.128 E(ELEC)=-22481.681 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=25.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17868.881 grad(E)=0.833 E(BOND)=574.735 E(ANGL)=229.599 | | E(DIHE)=2221.701 E(IMPR)=80.862 E(VDW )=1476.792 E(ELEC)=-22481.281 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=25.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17869.996 grad(E)=0.725 E(BOND)=574.526 E(ANGL)=229.472 | | E(DIHE)=2221.838 E(IMPR)=80.575 E(VDW )=1478.886 E(ELEC)=-22484.055 | | E(HARM)=0.000 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=25.220 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17870.003 grad(E)=0.784 E(BOND)=574.527 E(ANGL)=229.473 | | E(DIHE)=2221.851 E(IMPR)=80.602 E(VDW )=1479.067 E(ELEC)=-22484.291 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=25.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17871.052 grad(E)=0.772 E(BOND)=574.573 E(ANGL)=229.541 | | E(DIHE)=2221.871 E(IMPR)=80.612 E(VDW )=1481.120 E(ELEC)=-22487.610 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=25.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17871.056 grad(E)=0.818 E(BOND)=574.589 E(ANGL)=229.554 | | E(DIHE)=2221.873 E(IMPR)=80.649 E(VDW )=1481.249 E(ELEC)=-22487.816 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=25.247 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17871.943 grad(E)=0.812 E(BOND)=574.681 E(ANGL)=229.705 | | E(DIHE)=2221.708 E(IMPR)=80.906 E(VDW )=1483.437 E(ELEC)=-22491.249 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=25.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17871.965 grad(E)=0.692 E(BOND)=574.642 E(ANGL)=229.667 | | E(DIHE)=2221.728 E(IMPR)=80.779 E(VDW )=1483.136 E(ELEC)=-22490.782 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=25.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17872.844 grad(E)=0.542 E(BOND)=574.311 E(ANGL)=229.515 | | E(DIHE)=2221.701 E(IMPR)=80.714 E(VDW )=1484.542 E(ELEC)=-22492.420 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=25.222 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17872.967 grad(E)=0.745 E(BOND)=574.233 E(ANGL)=229.497 | | E(DIHE)=2221.690 E(IMPR)=80.850 E(VDW )=1485.307 E(ELEC)=-22493.299 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=25.210 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17873.579 grad(E)=0.937 E(BOND)=573.878 E(ANGL)=229.318 | | E(DIHE)=2221.679 E(IMPR)=81.164 E(VDW )=1487.498 E(ELEC)=-22495.769 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=25.177 | | 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= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-17873.688 grad(E)=0.642 E(BOND)=573.932 E(ANGL)=229.334 | | E(DIHE)=2221.680 E(IMPR)=80.885 E(VDW )=1486.880 E(ELEC)=-22495.080 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=25.186 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17874.513 grad(E)=0.452 E(BOND)=573.707 E(ANGL)=229.211 | | E(DIHE)=2221.625 E(IMPR)=80.834 E(VDW )=1488.060 E(ELEC)=-22496.623 | | E(HARM)=0.000 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=25.175 | | 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= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17874.849 grad(E)=0.633 E(BOND)=573.672 E(ANGL)=229.219 | | E(DIHE)=2221.568 E(IMPR)=80.981 E(VDW )=1489.450 E(ELEC)=-22498.414 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=25.164 | | 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= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-17875.602 grad(E)=1.097 E(BOND)=574.776 E(ANGL)=229.350 | | E(DIHE)=2221.400 E(IMPR)=81.277 E(VDW )=1491.975 E(ELEC)=-22503.110 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=25.145 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17875.695 grad(E)=0.809 E(BOND)=574.441 E(ANGL)=229.274 | | E(DIHE)=2221.440 E(IMPR)=81.038 E(VDW )=1491.341 E(ELEC)=-22501.943 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=25.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17876.594 grad(E)=0.583 E(BOND)=575.671 E(ANGL)=229.512 | | E(DIHE)=2221.363 E(IMPR)=80.779 E(VDW )=1493.236 E(ELEC)=-22505.907 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=25.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17876.597 grad(E)=0.618 E(BOND)=575.765 E(ANGL)=229.537 | | E(DIHE)=2221.358 E(IMPR)=80.792 E(VDW )=1493.361 E(ELEC)=-22506.165 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=25.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17877.383 grad(E)=0.468 E(BOND)=575.992 E(ANGL)=229.468 | | E(DIHE)=2221.389 E(IMPR)=80.544 E(VDW )=1494.502 E(ELEC)=-22508.012 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=25.145 | | 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= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-17877.628 grad(E)=0.698 E(BOND)=576.349 E(ANGL)=229.504 | | E(DIHE)=2221.426 E(IMPR)=80.536 E(VDW )=1495.597 E(ELEC)=-22509.758 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=25.151 | | 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= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17878.051 grad(E)=1.214 E(BOND)=576.571 E(ANGL)=229.386 | | E(DIHE)=2221.368 E(IMPR)=80.864 E(VDW )=1497.795 E(ELEC)=-22512.738 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=25.187 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-17878.276 grad(E)=0.719 E(BOND)=576.430 E(ANGL)=229.391 | | E(DIHE)=2221.387 E(IMPR)=80.471 E(VDW )=1496.974 E(ELEC)=-22511.636 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=25.173 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17879.086 grad(E)=0.517 E(BOND)=576.430 E(ANGL)=229.263 | | E(DIHE)=2221.369 E(IMPR)=80.305 E(VDW )=1498.377 E(ELEC)=-22513.546 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=25.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17879.139 grad(E)=0.646 E(BOND)=576.485 E(ANGL)=229.252 | | E(DIHE)=2221.366 E(IMPR)=80.365 E(VDW )=1498.846 E(ELEC)=-22514.177 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=25.213 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17879.989 grad(E)=0.565 E(BOND)=576.687 E(ANGL)=229.301 | | E(DIHE)=2221.523 E(IMPR)=80.198 E(VDW )=1500.388 E(ELEC)=-22516.841 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=25.236 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17880.032 grad(E)=0.702 E(BOND)=576.790 E(ANGL)=229.347 | | E(DIHE)=2221.570 E(IMPR)=80.258 E(VDW )=1500.828 E(ELEC)=-22517.590 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=25.243 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17880.881 grad(E)=0.702 E(BOND)=576.932 E(ANGL)=229.523 | | E(DIHE)=2221.443 E(IMPR)=80.409 E(VDW )=1502.854 E(ELEC)=-22520.869 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=25.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17880.883 grad(E)=0.669 E(BOND)=576.916 E(ANGL)=229.509 | | E(DIHE)=2221.449 E(IMPR)=80.376 E(VDW )=1502.759 E(ELEC)=-22520.717 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=25.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17881.788 grad(E)=0.518 E(BOND)=576.552 E(ANGL)=229.442 | | E(DIHE)=2221.221 E(IMPR)=80.437 E(VDW )=1504.508 E(ELEC)=-22522.853 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=25.303 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17881.815 grad(E)=0.609 E(BOND)=576.523 E(ANGL)=229.455 | | E(DIHE)=2221.178 E(IMPR)=80.525 E(VDW )=1504.870 E(ELEC)=-22523.288 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=25.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17882.495 grad(E)=0.789 E(BOND)=575.872 E(ANGL)=229.041 | | E(DIHE)=2221.170 E(IMPR)=80.678 E(VDW )=1506.586 E(ELEC)=-22524.850 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=25.360 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17882.505 grad(E)=0.702 E(BOND)=575.924 E(ANGL)=229.074 | | E(DIHE)=2221.170 E(IMPR)=80.612 E(VDW )=1506.400 E(ELEC)=-22524.683 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=25.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17883.157 grad(E)=0.612 E(BOND)=575.596 E(ANGL)=228.948 | | E(DIHE)=2221.187 E(IMPR)=80.550 E(VDW )=1507.912 E(ELEC)=-22526.390 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=25.397 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17883.159 grad(E)=0.578 E(BOND)=575.606 E(ANGL)=228.950 | | E(DIHE)=2221.186 E(IMPR)=80.531 E(VDW )=1507.831 E(ELEC)=-22526.299 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=25.394 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17883.812 grad(E)=0.440 E(BOND)=575.643 E(ANGL)=229.089 | | E(DIHE)=2221.098 E(IMPR)=80.571 E(VDW )=1508.783 E(ELEC)=-22528.002 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=25.410 | | 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= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-17884.001 grad(E)=0.654 E(BOND)=575.790 E(ANGL)=229.289 | | E(DIHE)=2221.025 E(IMPR)=80.792 E(VDW )=1509.648 E(ELEC)=-22529.526 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=25.426 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17884.362 grad(E)=1.093 E(BOND)=576.279 E(ANGL)=229.650 | | E(DIHE)=2220.933 E(IMPR)=81.240 E(VDW )=1511.550 E(ELEC)=-22532.945 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=25.447 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17884.536 grad(E)=0.654 E(BOND)=576.060 E(ANGL)=229.489 | | E(DIHE)=2220.965 E(IMPR)=80.854 E(VDW )=1510.855 E(ELEC)=-22531.706 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=25.439 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17885.249 grad(E)=0.448 E(BOND)=576.287 E(ANGL)=229.537 | | E(DIHE)=2220.946 E(IMPR)=80.758 E(VDW )=1512.012 E(ELEC)=-22533.730 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=25.445 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17885.335 grad(E)=0.586 E(BOND)=576.470 E(ANGL)=229.605 | | E(DIHE)=2220.941 E(IMPR)=80.844 E(VDW )=1512.586 E(ELEC)=-22534.719 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=25.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-17886.112 grad(E)=0.470 E(BOND)=576.575 E(ANGL)=229.362 | | E(DIHE)=2220.838 E(IMPR)=80.767 E(VDW )=1513.901 E(ELEC)=-22536.526 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=25.436 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17886.149 grad(E)=0.576 E(BOND)=576.651 E(ANGL)=229.327 | | E(DIHE)=2220.814 E(IMPR)=80.829 E(VDW )=1514.259 E(ELEC)=-22537.010 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=25.433 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17886.738 grad(E)=0.805 E(BOND)=576.861 E(ANGL)=228.985 | | E(DIHE)=2220.782 E(IMPR)=80.794 E(VDW )=1515.902 E(ELEC)=-22539.032 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=25.393 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17886.777 grad(E)=0.634 E(BOND)=576.786 E(ANGL)=229.033 | | E(DIHE)=2220.788 E(IMPR)=80.704 E(VDW )=1515.572 E(ELEC)=-22538.632 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=25.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17887.434 grad(E)=0.499 E(BOND)=577.171 E(ANGL)=228.973 | | E(DIHE)=2220.814 E(IMPR)=80.434 E(VDW )=1516.876 E(ELEC)=-22540.613 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=25.363 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17887.436 grad(E)=0.522 E(BOND)=577.197 E(ANGL)=228.975 | | E(DIHE)=2220.815 E(IMPR)=80.437 E(VDW )=1516.940 E(ELEC)=-22540.708 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=25.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17887.974 grad(E)=0.520 E(BOND)=577.465 E(ANGL)=229.170 | | E(DIHE)=2220.820 E(IMPR)=80.413 E(VDW )=1517.754 E(ELEC)=-22542.445 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=25.338 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17887.998 grad(E)=0.640 E(BOND)=577.561 E(ANGL)=229.238 | | E(DIHE)=2220.822 E(IMPR)=80.472 E(VDW )=1517.966 E(ELEC)=-22542.893 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=25.332 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17888.497 grad(E)=0.584 E(BOND)=577.798 E(ANGL)=229.481 | | E(DIHE)=2220.726 E(IMPR)=80.529 E(VDW )=1518.968 E(ELEC)=-22544.787 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=25.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17888.504 grad(E)=0.521 E(BOND)=577.762 E(ANGL)=229.450 | | E(DIHE)=2220.736 E(IMPR)=80.487 E(VDW )=1518.866 E(ELEC)=-22544.596 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=25.309 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17889.012 grad(E)=0.396 E(BOND)=577.494 E(ANGL)=229.284 | | E(DIHE)=2220.652 E(IMPR)=80.525 E(VDW )=1519.447 E(ELEC)=-22545.203 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=25.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-17889.199 grad(E)=0.600 E(BOND)=577.311 E(ANGL)=229.179 | | E(DIHE)=2220.566 E(IMPR)=80.726 E(VDW )=1520.079 E(ELEC)=-22545.849 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=25.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17889.522 grad(E)=0.925 E(BOND)=576.777 E(ANGL)=228.959 | | E(DIHE)=2220.438 E(IMPR)=80.919 E(VDW )=1521.380 E(ELEC)=-22546.764 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=25.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17889.652 grad(E)=0.565 E(BOND)=576.926 E(ANGL)=229.007 | | E(DIHE)=2220.481 E(IMPR)=80.684 E(VDW )=1520.924 E(ELEC)=-22546.448 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=25.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17890.222 grad(E)=0.381 E(BOND)=576.758 E(ANGL)=228.930 | | E(DIHE)=2220.361 E(IMPR)=80.623 E(VDW )=1521.654 E(ELEC)=-22547.294 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=25.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17890.343 grad(E)=0.514 E(BOND)=576.725 E(ANGL)=228.934 | | E(DIHE)=2220.280 E(IMPR)=80.703 E(VDW )=1522.185 E(ELEC)=-22547.898 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=25.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17890.978 grad(E)=0.497 E(BOND)=576.934 E(ANGL)=228.837 | | E(DIHE)=2220.147 E(IMPR)=80.745 E(VDW )=1523.211 E(ELEC)=-22549.580 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=25.293 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17890.986 grad(E)=0.554 E(BOND)=576.979 E(ANGL)=228.838 | | E(DIHE)=2220.132 E(IMPR)=80.785 E(VDW )=1523.339 E(ELEC)=-22549.786 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=25.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17891.339 grad(E)=0.846 E(BOND)=577.137 E(ANGL)=228.638 | | E(DIHE)=2220.198 E(IMPR)=80.862 E(VDW )=1524.438 E(ELEC)=-22551.377 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=25.346 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17891.429 grad(E)=0.557 E(BOND)=577.054 E(ANGL)=228.675 | | E(DIHE)=2220.176 E(IMPR)=80.704 E(VDW )=1524.094 E(ELEC)=-22550.884 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=25.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17891.971 grad(E)=0.382 E(BOND)=577.020 E(ANGL)=228.433 | | E(DIHE)=2220.219 E(IMPR)=80.502 E(VDW )=1524.876 E(ELEC)=-22551.800 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=25.379 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17891.999 grad(E)=0.465 E(BOND)=577.045 E(ANGL)=228.386 | | E(DIHE)=2220.233 E(IMPR)=80.506 E(VDW )=1525.101 E(ELEC)=-22552.060 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=25.393 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17892.530 grad(E)=0.358 E(BOND)=576.992 E(ANGL)=228.137 | | E(DIHE)=2220.179 E(IMPR)=80.386 E(VDW )=1525.786 E(ELEC)=-22552.813 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=25.433 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17892.598 grad(E)=0.486 E(BOND)=577.033 E(ANGL)=228.052 | | E(DIHE)=2220.154 E(IMPR)=80.406 E(VDW )=1526.139 E(ELEC)=-22553.192 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=25.454 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17892.835 grad(E)=0.920 E(BOND)=577.415 E(ANGL)=227.956 | | E(DIHE)=2220.305 E(IMPR)=80.375 E(VDW )=1527.176 E(ELEC)=-22554.939 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=25.495 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17892.971 grad(E)=0.543 E(BOND)=577.233 E(ANGL)=227.968 | | E(DIHE)=2220.246 E(IMPR)=80.231 E(VDW )=1526.782 E(ELEC)=-22554.283 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=25.479 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17893.429 grad(E)=0.405 E(BOND)=577.553 E(ANGL)=227.977 | | E(DIHE)=2220.327 E(IMPR)=80.050 E(VDW )=1527.361 E(ELEC)=-22555.585 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=25.492 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17893.453 grad(E)=0.498 E(BOND)=577.674 E(ANGL)=227.998 | | E(DIHE)=2220.352 E(IMPR)=80.053 E(VDW )=1527.531 E(ELEC)=-22555.963 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=25.496 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17893.869 grad(E)=0.527 E(BOND)=577.810 E(ANGL)=227.898 | | E(DIHE)=2220.267 E(IMPR)=80.191 E(VDW )=1528.075 E(ELEC)=-22556.994 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=25.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17893.869 grad(E)=0.542 E(BOND)=577.816 E(ANGL)=227.897 | | E(DIHE)=2220.265 E(IMPR)=80.202 E(VDW )=1528.090 E(ELEC)=-22557.023 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=25.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17894.359 grad(E)=0.399 E(BOND)=577.803 E(ANGL)=227.687 | | E(DIHE)=2220.224 E(IMPR)=80.296 E(VDW )=1528.580 E(ELEC)=-22557.774 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=25.469 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17894.376 grad(E)=0.472 E(BOND)=577.825 E(ANGL)=227.657 | | E(DIHE)=2220.217 E(IMPR)=80.362 E(VDW )=1528.690 E(ELEC)=-22557.938 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=25.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17894.828 grad(E)=0.446 E(BOND)=577.635 E(ANGL)=227.491 | | E(DIHE)=2220.260 E(IMPR)=80.318 E(VDW )=1529.110 E(ELEC)=-22558.406 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=25.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17894.842 grad(E)=0.532 E(BOND)=577.614 E(ANGL)=227.467 | | E(DIHE)=2220.271 E(IMPR)=80.354 E(VDW )=1529.203 E(ELEC)=-22558.506 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=25.420 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17895.233 grad(E)=0.572 E(BOND)=577.523 E(ANGL)=227.572 | | E(DIHE)=2220.174 E(IMPR)=80.328 E(VDW )=1529.638 E(ELEC)=-22559.205 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=25.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17895.244 grad(E)=0.486 E(BOND)=577.522 E(ANGL)=227.549 | | E(DIHE)=2220.187 E(IMPR)=80.292 E(VDW )=1529.576 E(ELEC)=-22559.108 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=25.378 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17895.666 grad(E)=0.352 E(BOND)=577.574 E(ANGL)=227.816 | | E(DIHE)=2219.973 E(IMPR)=80.302 E(VDW )=1529.761 E(ELEC)=-22559.840 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=25.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17895.695 grad(E)=0.442 E(BOND)=577.620 E(ANGL)=227.927 | | E(DIHE)=2219.904 E(IMPR)=80.366 E(VDW )=1529.827 E(ELEC)=-22560.090 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=25.340 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17896.181 grad(E)=0.348 E(BOND)=577.666 E(ANGL)=227.936 | | E(DIHE)=2219.902 E(IMPR)=80.311 E(VDW )=1530.011 E(ELEC)=-22560.760 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=25.328 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17896.231 grad(E)=0.462 E(BOND)=577.740 E(ANGL)=227.975 | | E(DIHE)=2219.904 E(IMPR)=80.350 E(VDW )=1530.096 E(ELEC)=-22561.050 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=25.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17896.301 grad(E)=1.015 E(BOND)=577.501 E(ANGL)=227.783 | | E(DIHE)=2219.928 E(IMPR)=80.774 E(VDW )=1530.265 E(ELEC)=-22561.313 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=25.333 | | 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= 178 ------ stepsize= -0.0002 ----------------------- | Etotal =-17896.517 grad(E)=0.499 E(BOND)=577.577 E(ANGL)=227.849 | | E(DIHE)=2219.915 E(IMPR)=80.393 E(VDW )=1530.183 E(ELEC)=-22561.193 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=25.328 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17896.895 grad(E)=0.328 E(BOND)=577.364 E(ANGL)=227.739 | | E(DIHE)=2219.863 E(IMPR)=80.393 E(VDW )=1530.244 E(ELEC)=-22561.255 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=25.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17896.938 grad(E)=0.422 E(BOND)=577.306 E(ANGL)=227.712 | | E(DIHE)=2219.840 E(IMPR)=80.454 E(VDW )=1530.275 E(ELEC)=-22561.283 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=25.344 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17897.252 grad(E)=0.463 E(BOND)=577.422 E(ANGL)=227.778 | | E(DIHE)=2219.754 E(IMPR)=80.553 E(VDW )=1530.308 E(ELEC)=-22561.804 | | E(HARM)=0.000 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=25.346 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17897.252 grad(E)=0.483 E(BOND)=577.430 E(ANGL)=227.782 | | E(DIHE)=2219.751 E(IMPR)=80.566 E(VDW )=1530.310 E(ELEC)=-22561.828 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=25.346 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17897.662 grad(E)=0.323 E(BOND)=577.793 E(ANGL)=227.946 | | E(DIHE)=2219.716 E(IMPR)=80.435 E(VDW )=1530.366 E(ELEC)=-22562.626 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=25.335 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17897.704 grad(E)=0.412 E(BOND)=577.992 E(ANGL)=228.046 | | E(DIHE)=2219.703 E(IMPR)=80.439 E(VDW )=1530.393 E(ELEC)=-22562.973 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=25.331 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17898.087 grad(E)=0.409 E(BOND)=578.401 E(ANGL)=228.214 | | E(DIHE)=2219.647 E(IMPR)=80.308 E(VDW )=1530.439 E(ELEC)=-22563.793 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=25.313 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17898.097 grad(E)=0.482 E(BOND)=578.496 E(ANGL)=228.256 | | E(DIHE)=2219.636 E(IMPR)=80.317 E(VDW )=1530.449 E(ELEC)=-22563.951 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=25.310 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17898.369 grad(E)=0.573 E(BOND)=578.712 E(ANGL)=228.241 | | E(DIHE)=2219.533 E(IMPR)=80.344 E(VDW )=1530.571 E(ELEC)=-22564.476 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=25.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17898.398 grad(E)=0.422 E(BOND)=578.643 E(ANGL)=228.234 | | E(DIHE)=2219.557 E(IMPR)=80.276 E(VDW )=1530.541 E(ELEC)=-22564.353 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=25.290 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17898.721 grad(E)=0.293 E(BOND)=578.464 E(ANGL)=228.126 | | E(DIHE)=2219.544 E(IMPR)=80.216 E(VDW )=1530.637 E(ELEC)=-22564.402 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=25.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17898.782 grad(E)=0.398 E(BOND)=578.387 E(ANGL)=228.081 | | E(DIHE)=2219.538 E(IMPR)=80.253 E(VDW )=1530.704 E(ELEC)=-22564.433 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=25.256 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17899.121 grad(E)=0.480 E(BOND)=578.211 E(ANGL)=228.107 | | E(DIHE)=2219.590 E(IMPR)=80.170 E(VDW )=1530.889 E(ELEC)=-22564.724 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=25.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17899.121 grad(E)=0.480 E(BOND)=578.211 E(ANGL)=228.106 | | E(DIHE)=2219.590 E(IMPR)=80.170 E(VDW )=1530.889 E(ELEC)=-22564.724 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=25.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17899.388 grad(E)=0.525 E(BOND)=578.296 E(ANGL)=228.244 | | E(DIHE)=2219.592 E(IMPR)=80.197 E(VDW )=1531.016 E(ELEC)=-22565.314 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=25.172 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17899.401 grad(E)=0.424 E(BOND)=578.270 E(ANGL)=228.214 | | E(DIHE)=2219.591 E(IMPR)=80.151 E(VDW )=1530.992 E(ELEC)=-22565.210 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=25.179 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17899.718 grad(E)=0.298 E(BOND)=578.373 E(ANGL)=228.269 | | E(DIHE)=2219.509 E(IMPR)=80.132 E(VDW )=1531.055 E(ELEC)=-22565.625 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=25.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17899.799 grad(E)=0.415 E(BOND)=578.509 E(ANGL)=228.350 | | E(DIHE)=2219.443 E(IMPR)=80.197 E(VDW )=1531.111 E(ELEC)=-22565.963 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=25.142 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17900.007 grad(E)=0.645 E(BOND)=578.385 E(ANGL)=228.279 | | E(DIHE)=2219.421 E(IMPR)=80.210 E(VDW )=1531.222 E(ELEC)=-22566.069 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=25.125 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17900.062 grad(E)=0.423 E(BOND)=578.404 E(ANGL)=228.287 | | E(DIHE)=2219.427 E(IMPR)=80.124 E(VDW )=1531.185 E(ELEC)=-22566.036 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=25.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17900.381 grad(E)=0.302 E(BOND)=578.044 E(ANGL)=228.170 | | E(DIHE)=2219.465 E(IMPR)=79.965 E(VDW )=1531.236 E(ELEC)=-22565.815 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=25.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17900.397 grad(E)=0.367 E(BOND)=577.966 E(ANGL)=228.151 | | E(DIHE)=2219.476 E(IMPR)=79.954 E(VDW )=1531.252 E(ELEC)=-22565.753 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=25.129 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.783 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.203 E(NOE)= 2.057 ========== spectrum 1 restraint 650 ========== set-i-atoms 89 ASP HB2 set-j-atoms 91 THR HN R= 4.456 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.226 E(NOE)= 2.556 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.690 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.240 E(NOE)= 2.871 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 3 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 3 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.783 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.203 E(NOE)= 2.057 ========== spectrum 1 restraint 40 ========== set-i-atoms 30 GLU HA set-j-atoms 31 TYR HN R= 3.324 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.084 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.104 E(NOE)= 0.544 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.740 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.130 E(NOE)= 0.844 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.560 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.110 E(NOE)= 0.602 ========== spectrum 1 restraint 148 ========== set-i-atoms 11 LYS HE1 11 LYS HE2 set-j-atoms 22 LEU HG R= 6.494 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 363 ========== set-i-atoms 42 LEU HG set-j-atoms 52 VAL HG11 52 VAL HG12 52 VAL HG13 R= 5.606 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.136 E(NOE)= 0.928 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.472 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.453 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.103 E(NOE)= 0.535 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.772 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.142 E(NOE)= 1.009 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.422 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.192 E(NOE)= 1.850 ========== spectrum 1 restraint 628 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.719 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.139 E(NOE)= 0.965 ========== spectrum 1 restraint 650 ========== set-i-atoms 89 ASP HB2 set-j-atoms 91 THR HN R= 4.456 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.226 E(NOE)= 2.556 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.690 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.240 E(NOE)= 2.871 ========== spectrum 1 restraint 801 ========== set-i-atoms 20 LYS HA set-j-atoms 67 TRP HD1 R= 4.241 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.141 E(NOE)= 0.988 ========== spectrum 1 restraint 903 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.483 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.103 E(NOE)= 0.533 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 16 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 16 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 16.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.201160E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 0 RMS deviation= 0.632 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.631739 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 56 C | 57 N ) 1.270 1.329 -0.059 0.856 250.000 ( 83 C | 84 N ) 1.278 1.329 -0.051 0.662 250.000 ( 95 CA | 95 CB ) 1.604 1.540 0.064 1.025 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187976E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 48 CD | 48 NE | 48 HE ) 112.758 118.099 -5.341 0.434 50.000 ( 56 N | 56 CA | 56 C ) 105.715 111.140 -5.425 2.241 250.000 ( 63 N | 63 CA | 63 C ) 105.759 111.140 -5.380 2.204 250.000 ( 64 CB | 64 CA | 64 C ) 114.506 109.075 5.431 2.246 250.000 ( 68 CA | 68 CB | 68 CG ) 119.096 114.059 5.037 1.932 250.000 ( 68 CB | 68 CA | 68 C ) 116.262 110.109 6.152 2.882 250.000 ( 76 HN | 76 N | 76 CA ) 124.732 119.237 5.495 0.460 50.000 ( 76 N | 76 CA | 76 HA ) 103.029 108.051 -5.021 0.384 50.000 ( 76 HA | 76 CA | 76 C ) 103.882 108.991 -5.110 0.398 50.000 ( 75 C | 76 N | 76 HN ) 112.275 119.249 -6.974 0.741 50.000 ( 77 C | 78 N | 78 HN ) 113.158 119.249 -6.091 0.565 50.000 ( 85 N | 85 CA | 85 C ) 105.377 111.140 -5.762 2.529 250.000 ( 89 HB1 | 89 CB | 89 HB2 ) 104.091 109.407 -5.316 0.430 50.000 ( 89 HB2 | 89 CB | 89 CG ) 115.925 108.588 7.337 0.820 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.063 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06271 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 14.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) 174.390 180.000 5.610 0.959 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 171.549 180.000 8.451 2.175 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -172.574 180.000 -7.426 1.680 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 174.997 180.000 5.003 0.763 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.976 180.000 5.024 0.769 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.832 180.000 -5.168 0.814 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 172.097 180.000 7.903 1.903 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.219 180.000 -5.781 1.018 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.115 180.000 5.885 1.055 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.150 180.000 -6.850 1.429 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.249 180.000 5.751 1.008 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) -172.052 180.000 -7.948 1.924 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -172.486 180.000 -7.514 1.720 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 171.659 180.000 8.341 2.119 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -168.677 180.000 -11.323 3.905 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 172.176 180.000 7.824 1.865 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 174.455 180.000 5.545 0.937 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -172.037 180.000 -7.963 1.932 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -172.322 180.000 -7.678 1.796 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 171.820 180.000 8.180 2.038 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -172.917 180.000 -7.083 1.528 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 173.689 180.000 6.311 1.213 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) 169.442 180.000 10.558 3.395 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.967 180.000 -5.033 0.772 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 172.114 180.000 7.886 1.894 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -173.953 180.000 -6.047 1.114 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 173.123 180.000 6.877 1.441 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 174.052 180.000 5.948 1.078 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) -174.307 180.000 -5.693 0.987 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 29 RMS deviation= 1.539 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.53923 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 29.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) 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: 1677 atoms have been selected out of 4914 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4914 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 176965 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3531.961 grad(E)=2.512 E(BOND)=50.996 E(ANGL)=185.235 | | E(DIHE)=443.895 E(IMPR)=79.954 E(VDW )=-482.863 E(ELEC)=-3837.736 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=25.129 | | 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 | ------------------------------------------------------------------------------- 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: 1677 atoms have been selected out of 4914 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_18.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= 4914 current= 0 HEAP: maximum use= 2502256 current use= 822672 X-PLOR: total CPU time= 2854.5899 s X-PLOR: entry time at 00:05:53 27-Dec-04 X-PLOR: exit time at 00:53:29 27-Dec-04