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 00:05:13 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_10.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_10.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_10.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_10.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/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_10.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 2258.75 COOR>REMARK E-NOE_restraints: 25.8831 COOR>REMARK E-CDIH_restraints: 4.71364 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.041562E-02 COOR>REMARK RMS-CDIH_restraints: 0.740758 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 15 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:26-Dec-04 23:57:14 created by user: COOR>ATOM 1 HA MET 1 1.398 0.250 -2.050 1.00 0.00 COOR>ATOM 2 CB MET 1 3.184 1.049 -1.174 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 20:30:56 $ X-PLOR>!$RCSfile: waterrefine10.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 27.235000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -11.782000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.370000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -36.741000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.794000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -39.690000 X-PLOR>evaluate ($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= 1683(MAXA= 36000) NBOND= 1705(MAXB= 36000) NTHETA= 3066(MAXT= 36000) NGRP= 106(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= 2331(MAXA= 36000) NBOND= 2137(MAXB= 36000) NTHETA= 3282(MAXT= 36000) NGRP= 322(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= 1749(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 3088(MAXT= 36000) NGRP= 128(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= 2397(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 3304(MAXT= 36000) NGRP= 344(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= 1752(MAXA= 36000) NBOND= 1751(MAXB= 36000) NTHETA= 3089(MAXT= 36000) NGRP= 129(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= 2400(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 3305(MAXT= 36000) NGRP= 345(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= 1752(MAXA= 36000) NBOND= 1751(MAXB= 36000) NTHETA= 3089(MAXT= 36000) NGRP= 129(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= 2400(MAXA= 36000) NBOND= 2183(MAXB= 36000) NTHETA= 3305(MAXT= 36000) NGRP= 345(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= 1902(MAXA= 36000) NBOND= 1851(MAXB= 36000) NTHETA= 3139(MAXT= 36000) NGRP= 179(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= 2550(MAXA= 36000) NBOND= 2283(MAXB= 36000) NTHETA= 3355(MAXT= 36000) NGRP= 395(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= 2100(MAXA= 36000) NBOND= 1983(MAXB= 36000) NTHETA= 3205(MAXT= 36000) NGRP= 245(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= 2748(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 461(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= 2130(MAXA= 36000) NBOND= 2003(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 255(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= 2778(MAXA= 36000) NBOND= 2435(MAXB= 36000) NTHETA= 3431(MAXT= 36000) NGRP= 471(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= 2130(MAXA= 36000) NBOND= 2003(MAXB= 36000) NTHETA= 3215(MAXT= 36000) NGRP= 255(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= 2778(MAXA= 36000) NBOND= 2435(MAXB= 36000) NTHETA= 3431(MAXT= 36000) NGRP= 471(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= 2202(MAXA= 36000) NBOND= 2051(MAXB= 36000) NTHETA= 3239(MAXT= 36000) NGRP= 279(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= 2850(MAXA= 36000) NBOND= 2483(MAXB= 36000) NTHETA= 3455(MAXT= 36000) NGRP= 495(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= 2331(MAXA= 36000) NBOND= 2137(MAXB= 36000) NTHETA= 3282(MAXT= 36000) NGRP= 322(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= 2979(MAXA= 36000) NBOND= 2569(MAXB= 36000) NTHETA= 3498(MAXT= 36000) NGRP= 538(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= 2370(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 335(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= 3018(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3511(MAXT= 36000) NGRP= 551(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= 2370(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 335(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= 3018(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3511(MAXT= 36000) NGRP= 551(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= 2370(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 335(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= 3018(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3511(MAXT= 36000) NGRP= 551(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= 2370(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 335(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= 3018(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3511(MAXT= 36000) NGRP= 551(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= 2370(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 335(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= 3018(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3511(MAXT= 36000) NGRP= 551(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= 2370(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 335(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= 3018(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3511(MAXT= 36000) NGRP= 551(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= 2466(MAXA= 36000) NBOND= 2227(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 367(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= 3114(MAXA= 36000) NBOND= 2659(MAXB= 36000) NTHETA= 3543(MAXT= 36000) NGRP= 583(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= 2688(MAXA= 36000) NBOND= 2375(MAXB= 36000) NTHETA= 3401(MAXT= 36000) NGRP= 441(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= 3336(MAXA= 36000) NBOND= 2807(MAXB= 36000) NTHETA= 3617(MAXT= 36000) NGRP= 657(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= 2763(MAXA= 36000) NBOND= 2425(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 466(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= 3411(MAXA= 36000) NBOND= 2857(MAXB= 36000) NTHETA= 3642(MAXT= 36000) NGRP= 682(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= 2763(MAXA= 36000) NBOND= 2425(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 466(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= 3411(MAXA= 36000) NBOND= 2857(MAXB= 36000) NTHETA= 3642(MAXT= 36000) NGRP= 682(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= 2937(MAXA= 36000) NBOND= 2541(MAXB= 36000) NTHETA= 3484(MAXT= 36000) NGRP= 524(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= 3585(MAXA= 36000) NBOND= 2973(MAXB= 36000) NTHETA= 3700(MAXT= 36000) NGRP= 740(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= 2949(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 528(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= 3597(MAXA= 36000) NBOND= 2981(MAXB= 36000) NTHETA= 3704(MAXT= 36000) NGRP= 744(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= 3117(MAXA= 36000) NBOND= 2661(MAXB= 36000) NTHETA= 3544(MAXT= 36000) NGRP= 584(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= 3765(MAXA= 36000) NBOND= 3093(MAXB= 36000) NTHETA= 3760(MAXT= 36000) NGRP= 800(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= 3117(MAXA= 36000) NBOND= 2661(MAXB= 36000) NTHETA= 3544(MAXT= 36000) NGRP= 584(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= 3765(MAXA= 36000) NBOND= 3093(MAXB= 36000) NTHETA= 3760(MAXT= 36000) NGRP= 800(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3903(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 3806(MAXT= 36000) NGRP= 846(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= 3420(MAXA= 36000) NBOND= 2863(MAXB= 36000) NTHETA= 3645(MAXT= 36000) NGRP= 685(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= 4068(MAXA= 36000) NBOND= 3295(MAXB= 36000) NTHETA= 3861(MAXT= 36000) NGRP= 901(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= 3756(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 3757(MAXT= 36000) NGRP= 797(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= 4404(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1013(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= 3762(MAXA= 36000) NBOND= 3091(MAXB= 36000) NTHETA= 3759(MAXT= 36000) NGRP= 799(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= 4410(MAXA= 36000) NBOND= 3523(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 1015(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= 3762(MAXA= 36000) NBOND= 3091(MAXB= 36000) NTHETA= 3759(MAXT= 36000) NGRP= 799(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= 4410(MAXA= 36000) NBOND= 3523(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 1015(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= 3762(MAXA= 36000) NBOND= 3091(MAXB= 36000) NTHETA= 3759(MAXT= 36000) NGRP= 799(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= 4410(MAXA= 36000) NBOND= 3523(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 1015(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= 3780(MAXA= 36000) NBOND= 3103(MAXB= 36000) NTHETA= 3765(MAXT= 36000) NGRP= 805(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= 4428(MAXA= 36000) NBOND= 3535(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 1021(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= 3780(MAXA= 36000) NBOND= 3103(MAXB= 36000) NTHETA= 3765(MAXT= 36000) NGRP= 805(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= 4428(MAXA= 36000) NBOND= 3535(MAXB= 36000) NTHETA= 3981(MAXT= 36000) NGRP= 1021(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= 3822(MAXA= 36000) NBOND= 3131(MAXB= 36000) NTHETA= 3779(MAXT= 36000) NGRP= 819(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= 4470(MAXA= 36000) NBOND= 3563(MAXB= 36000) NTHETA= 3995(MAXT= 36000) NGRP= 1035(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= 4002(MAXA= 36000) NBOND= 3251(MAXB= 36000) NTHETA= 3839(MAXT= 36000) NGRP= 879(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 4086(MAXA= 36000) NBOND= 3307(MAXB= 36000) NTHETA= 3867(MAXT= 36000) NGRP= 907(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= 4734(MAXA= 36000) NBOND= 3739(MAXB= 36000) NTHETA= 4083(MAXT= 36000) NGRP= 1123(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= 4086(MAXA= 36000) NBOND= 3307(MAXB= 36000) NTHETA= 3867(MAXT= 36000) NGRP= 907(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= 4734(MAXA= 36000) NBOND= 3739(MAXB= 36000) NTHETA= 4083(MAXT= 36000) NGRP= 1123(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= 4221(MAXA= 36000) NBOND= 3397(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 952(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= 4869(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 4128(MAXT= 36000) NGRP= 1168(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= 4401(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 1012(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= 5049(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4188(MAXT= 36000) NGRP= 1228(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= 4530(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1055(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= 5178(MAXA= 36000) NBOND= 4035(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 1271(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= 4530(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1055(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= 5178(MAXA= 36000) NBOND= 4035(MAXB= 36000) NTHETA= 4231(MAXT= 36000) NGRP= 1271(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= 4551(MAXA= 36000) NBOND= 3617(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 1062(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= 5199(MAXA= 36000) NBOND= 4049(MAXB= 36000) NTHETA= 4238(MAXT= 36000) NGRP= 1278(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= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(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= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 3 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 6 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN: 2 atoms have been selected out of 4677 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 4677 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4677 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 4677 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4677 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4677 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4677 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3000 atoms have been selected out of 4677 SELRPN: 3000 atoms have been selected out of 4677 SELRPN: 3000 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4677 SELRPN: 1677 atoms have been selected out of 4677 SELRPN: 1677 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 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 4677 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12397 exclusions, 4287 interactions(1-4) and 8110 GB exclusions NBONDS: found 451788 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7921.657 grad(E)=18.180 E(BOND)=300.421 E(ANGL)=322.108 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=970.230 E(ELEC)=-10265.862 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8007.937 grad(E)=17.180 E(BOND)=305.893 E(ANGL)=330.280 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=961.565 E(ELEC)=-10357.122 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8104.615 grad(E)=16.973 E(BOND)=374.945 E(ANGL)=430.354 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=939.546 E(ELEC)=-10600.907 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8240.283 grad(E)=16.316 E(BOND)=475.046 E(ANGL)=368.562 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=922.308 E(ELEC)=-10757.645 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8301.034 grad(E)=16.514 E(BOND)=667.972 E(ANGL)=329.589 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=902.989 E(ELEC)=-10953.029 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8495.024 grad(E)=16.284 E(BOND)=702.157 E(ANGL)=332.217 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=902.796 E(ELEC)=-11183.639 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8616.690 grad(E)=17.382 E(BOND)=952.225 E(ANGL)=351.839 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=915.420 E(ELEC)=-11587.619 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8922.796 grad(E)=19.010 E(BOND)=833.775 E(ANGL)=396.062 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=958.187 E(ELEC)=-11862.266 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8923.008 grad(E)=18.863 E(BOND)=833.863 E(ANGL)=390.606 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=956.423 E(ELEC)=-11855.346 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9250.979 grad(E)=17.676 E(BOND)=808.944 E(ANGL)=388.362 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=995.818 E(ELEC)=-12195.550 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9252.169 grad(E)=17.476 E(BOND)=804.060 E(ANGL)=377.068 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=992.249 E(ELEC)=-12176.993 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9382.343 grad(E)=16.668 E(BOND)=605.272 E(ANGL)=360.286 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=983.723 E(ELEC)=-12083.071 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9386.293 grad(E)=16.350 E(BOND)=625.833 E(ANGL)=348.665 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=984.699 E(ELEC)=-12096.936 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9446.850 grad(E)=16.038 E(BOND)=552.284 E(ANGL)=332.476 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=983.597 E(ELEC)=-12066.654 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-9458.738 grad(E)=16.247 E(BOND)=516.696 E(ANGL)=335.934 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=983.217 E(ELEC)=-12046.030 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9510.265 grad(E)=16.386 E(BOND)=464.449 E(ANGL)=397.090 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=972.042 E(ELEC)=-12095.292 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9511.209 grad(E)=16.250 E(BOND)=469.358 E(ANGL)=384.243 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=973.210 E(ELEC)=-12089.467 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9592.693 grad(E)=16.153 E(BOND)=431.616 E(ANGL)=380.164 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=966.582 E(ELEC)=-12122.501 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-9656.176 grad(E)=16.716 E(BOND)=434.508 E(ANGL)=381.489 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=961.698 E(ELEC)=-12185.317 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 451879 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9803.816 grad(E)=17.059 E(BOND)=551.803 E(ANGL)=358.176 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=940.814 E(ELEC)=-12406.056 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-9803.955 grad(E)=17.117 E(BOND)=557.416 E(ANGL)=359.730 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=940.504 E(ELEC)=-12413.052 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-9889.571 grad(E)=16.581 E(BOND)=787.983 E(ANGL)=354.913 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=910.661 E(ELEC)=-12694.575 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-9909.235 grad(E)=16.068 E(BOND)=696.331 E(ANGL)=334.965 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=918.023 E(ELEC)=-12610.000 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9942.665 grad(E)=15.952 E(BOND)=655.681 E(ANGL)=335.537 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=915.177 E(ELEC)=-12600.505 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-9964.936 grad(E)=16.130 E(BOND)=613.943 E(ANGL)=343.279 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=910.746 E(ELEC)=-12584.349 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10010.249 grad(E)=16.543 E(BOND)=537.319 E(ANGL)=363.964 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=915.348 E(ELEC)=-12578.326 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10012.149 grad(E)=16.309 E(BOND)=547.530 E(ANGL)=353.965 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=914.255 E(ELEC)=-12579.345 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10081.185 grad(E)=16.115 E(BOND)=512.698 E(ANGL)=356.724 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=927.843 E(ELEC)=-12629.897 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10100.503 grad(E)=16.317 E(BOND)=508.456 E(ANGL)=370.585 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=945.307 E(ELEC)=-12676.297 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-10099.317 grad(E)=17.867 E(BOND)=509.912 E(ANGL)=396.314 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=957.732 E(ELEC)=-12714.721 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-10143.808 grad(E)=16.158 E(BOND)=502.638 E(ANGL)=346.377 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=950.662 E(ELEC)=-12694.931 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-10197.950 grad(E)=15.952 E(BOND)=529.999 E(ANGL)=340.850 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=956.798 E(ELEC)=-12777.044 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-10234.584 grad(E)=16.258 E(BOND)=630.513 E(ANGL)=352.230 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=974.477 E(ELEC)=-12943.250 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 452249 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0012 ----------------------- | Etotal =-10268.269 grad(E)=16.703 E(BOND)=770.841 E(ANGL)=358.962 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=1025.387 E(ELEC)=-13174.906 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-10288.426 grad(E)=16.191 E(BOND)=695.421 E(ANGL)=343.210 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=1000.434 E(ELEC)=-13078.937 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-10362.616 grad(E)=16.092 E(BOND)=616.127 E(ANGL)=338.886 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=1028.185 E(ELEC)=-13097.260 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-10368.471 grad(E)=16.333 E(BOND)=597.998 E(ANGL)=346.080 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=1040.405 E(ELEC)=-13104.400 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-10423.798 grad(E)=16.322 E(BOND)=477.453 E(ANGL)=370.871 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=1035.119 E(ELEC)=-13058.687 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-10429.242 grad(E)=16.109 E(BOND)=495.918 E(ANGL)=356.590 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=1036.017 E(ELEC)=-13069.213 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-10464.808 grad(E)=16.086 E(BOND)=477.734 E(ANGL)=359.792 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=1018.469 E(ELEC)=-13072.249 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | 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 | ------------------------------------------------------------------------------- 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 4677 X-PLOR> vector do (refx=x) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4677 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4677 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4677 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4677 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4677 SELRPN: 0 atoms have been selected out of 4677 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14031 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12397 exclusions, 4287 interactions(1-4) and 8110 GB exclusions NBONDS: found 452291 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 =-10464.808 grad(E)=16.086 E(BOND)=477.734 E(ANGL)=359.792 | | E(DIHE)=712.823 E(IMPR)=8.027 E(VDW )=1018.469 E(ELEC)=-13072.249 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=25.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10456.253 grad(E)=15.743 E(BOND)=466.137 E(ANGL)=358.134 | | E(DIHE)=712.789 E(IMPR)=32.539 E(VDW )=1016.516 E(ELEC)=-13072.882 | | E(HARM)=0.001 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=25.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.440 grad(E)=16.030 E(BOND)=475.813 E(ANGL)=359.518 | | E(DIHE)=712.817 E(IMPR)=8.034 E(VDW )=1018.149 E(ELEC)=-13072.353 | | E(HARM)=0.000 E(CDIH)=4.707 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10449.672 grad(E)=15.885 E(BOND)=470.948 E(ANGL)=358.824 | | E(DIHE)=712.803 E(IMPR)=32.491 E(VDW )=1017.332 E(ELEC)=-13072.617 | | E(HARM)=0.000 E(CDIH)=4.691 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.899 grad(E)=16.020 E(BOND)=475.477 E(ANGL)=359.471 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.093 E(ELEC)=-13072.371 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10446.586 grad(E)=15.952 E(BOND)=473.207 E(ANGL)=359.147 | | E(DIHE)=712.810 E(IMPR)=32.468 E(VDW )=1017.712 E(ELEC)=-13072.494 | | E(HARM)=0.000 E(CDIH)=4.699 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.586 grad(E)=16.017 E(BOND)=475.405 E(ANGL)=359.460 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.080 E(ELEC)=-13072.375 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.899 grad(E)=16.020 E(BOND)=475.477 E(ANGL)=359.471 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.093 E(ELEC)=-13072.371 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.537 grad(E)=16.018 E(BOND)=475.441 E(ANGL)=359.465 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.087 E(ELEC)=-13072.373 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.899 grad(E)=16.020 E(BOND)=475.477 E(ANGL)=359.471 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.093 E(ELEC)=-13072.371 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.924 grad(E)=16.019 E(BOND)=475.459 E(ANGL)=359.468 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.090 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.525 grad(E)=16.018 E(BOND)=475.450 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.373 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.924 grad(E)=16.019 E(BOND)=475.459 E(ANGL)=359.468 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.090 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.930 grad(E)=16.019 E(BOND)=475.455 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.089 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.933 grad(E)=16.019 E(BOND)=475.452 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.524 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14031 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10459.300 grad(E)=15.677 E(BOND)=463.921 E(ANGL)=357.813 | | E(DIHE)=712.782 E(IMPR)=32.561 E(VDW )=1016.133 E(ELEC)=-13073.007 | | E(HARM)=0.001 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=25.829 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10446.120 grad(E)=15.962 E(BOND)=473.549 E(ANGL)=359.195 | | E(DIHE)=712.811 E(IMPR)=32.465 E(VDW )=1017.769 E(ELEC)=-13072.476 | | E(HARM)=0.000 E(CDIH)=4.700 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.593 grad(E)=16.017 E(BOND)=475.400 E(ANGL)=359.459 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.080 E(ELEC)=-13072.375 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-10443.523 grad(E)=16.018 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=32.447 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4677 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4677 atoms have been selected out of 4677 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.75419 -17.36219 -21.46938 velocity [A/ps] : 0.00919 -0.00880 -0.01461 ang. mom. [amu A/ps] : -26918.46468 -15556.37100 107507.07304 kin. ener. [Kcal/mol] : 0.10493 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.75419 -17.36219 -21.46938 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9123.213 E(kin)=1344.722 temperature=96.457 | | Etotal =-10467.935 grad(E)=16.019 E(BOND)=475.451 E(ANGL)=359.467 | | E(DIHE)=712.816 E(IMPR)=8.035 E(VDW )=1018.088 E(ELEC)=-13072.372 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=25.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 452218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9308.601 E(kin)=1461.234 temperature=104.815 | | Etotal =-10769.834 grad(E)=14.988 E(BOND)=635.517 E(ANGL)=520.128 | | E(DIHE)=686.143 E(IMPR)=86.111 E(VDW )=575.467 E(ELEC)=-13915.371 | | E(HARM)=619.974 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=19.723 | | 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)=-9124.903 E(kin)=1439.489 temperature=103.255 | | Etotal =-10564.392 grad(E)=15.750 E(BOND)=615.694 E(ANGL)=430.223 | | E(DIHE)=693.962 E(IMPR)=89.009 E(VDW )=597.943 E(ELEC)=-13546.525 | | E(HARM)=536.968 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=13.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.224 E(kin)=84.424 temperature=6.056 | | Etotal =126.905 grad(E)=1.269 E(BOND)=83.992 E(ANGL)=47.550 | | E(DIHE)=7.728 E(IMPR)=21.464 E(VDW )=122.108 E(ELEC)=217.009 | | E(HARM)=236.789 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=6.426 | | 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 452573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9583.765 E(kin)=1382.948 temperature=99.199 | | Etotal =-10966.712 grad(E)=15.665 E(BOND)=671.848 E(ANGL)=519.836 | | E(DIHE)=678.847 E(IMPR)=122.273 E(VDW )=589.129 E(ELEC)=-14249.532 | | E(HARM)=685.771 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=11.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9474.213 E(kin)=1438.927 temperature=103.214 | | Etotal =-10913.139 grad(E)=14.892 E(BOND)=605.970 E(ANGL)=488.219 | | E(DIHE)=681.780 E(IMPR)=107.267 E(VDW )=585.327 E(ELEC)=-14081.627 | | E(HARM)=681.908 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=13.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.235 E(kin)=54.187 temperature=3.887 | | Etotal =74.073 grad(E)=0.934 E(BOND)=76.698 E(ANGL)=30.474 | | E(DIHE)=2.272 E(IMPR)=10.080 E(VDW )=12.291 E(ELEC)=81.527 | | E(HARM)=21.386 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=1.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9299.558 E(kin)=1439.208 temperature=103.235 | | Etotal =-10738.766 grad(E)=15.321 E(BOND)=610.832 E(ANGL)=459.221 | | E(DIHE)=687.871 E(IMPR)=98.138 E(VDW )=591.635 E(ELEC)=-13814.076 | | E(HARM)=609.438 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=13.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.811 E(kin)=70.936 temperature=5.088 | | Etotal =202.982 grad(E)=1.194 E(BOND)=80.575 E(ANGL)=49.353 | | E(DIHE)=8.339 E(IMPR)=19.092 E(VDW )=87.009 E(ELEC)=313.772 | | E(HARM)=183.071 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=4.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 452857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9642.259 E(kin)=1441.060 temperature=103.367 | | Etotal =-11083.319 grad(E)=13.904 E(BOND)=516.694 E(ANGL)=439.932 | | E(DIHE)=686.198 E(IMPR)=101.351 E(VDW )=603.053 E(ELEC)=-14049.769 | | E(HARM)=603.873 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=13.292 | | 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)=-9618.818 E(kin)=1404.404 temperature=100.738 | | Etotal =-11023.222 grad(E)=14.444 E(BOND)=581.152 E(ANGL)=477.102 | | E(DIHE)=681.045 E(IMPR)=117.361 E(VDW )=597.224 E(ELEC)=-14112.287 | | E(HARM)=619.355 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=12.105 | | 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)=20.006 E(kin)=47.199 temperature=3.386 | | Etotal =48.947 grad(E)=0.901 E(BOND)=75.443 E(ANGL)=34.597 | | E(DIHE)=2.355 E(IMPR)=8.639 E(VDW )=4.818 E(ELEC)=60.661 | | E(HARM)=28.414 E(CDIH)=1.021 E(NCS )=0.000 E(NOE )=1.289 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9405.978 E(kin)=1427.606 temperature=102.402 | | Etotal =-10833.585 grad(E)=15.029 E(BOND)=600.939 E(ANGL)=465.181 | | E(DIHE)=685.596 E(IMPR)=104.546 E(VDW )=593.498 E(ELEC)=-13913.480 | | E(HARM)=612.744 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=13.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=215.755 E(kin)=66.079 temperature=4.740 | | Etotal =215.053 grad(E)=1.180 E(BOND)=80.132 E(ANGL)=45.758 | | E(DIHE)=7.653 E(IMPR)=18.708 E(VDW )=71.146 E(ELEC)=294.320 | | E(HARM)=150.447 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=4.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 452528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9684.703 E(kin)=1367.489 temperature=98.090 | | Etotal =-11052.191 grad(E)=14.163 E(BOND)=527.570 E(ANGL)=434.334 | | E(DIHE)=697.295 E(IMPR)=94.358 E(VDW )=568.665 E(ELEC)=-13977.074 | | E(HARM)=582.719 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=14.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9661.573 E(kin)=1400.213 temperature=100.438 | | Etotal =-11061.787 grad(E)=14.313 E(BOND)=560.791 E(ANGL)=427.237 | | E(DIHE)=693.265 E(IMPR)=101.010 E(VDW )=584.320 E(ELEC)=-14051.417 | | E(HARM)=605.206 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=13.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.347 E(kin)=34.158 temperature=2.450 | | Etotal =34.945 grad(E)=0.687 E(BOND)=74.311 E(ANGL)=14.199 | | E(DIHE)=2.524 E(IMPR)=3.385 E(VDW )=11.747 E(ELEC)=58.524 | | E(HARM)=10.362 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=1.972 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9469.877 E(kin)=1420.758 temperature=101.911 | | Etotal =-10890.635 grad(E)=14.850 E(BOND)=590.902 E(ANGL)=455.695 | | E(DIHE)=687.513 E(IMPR)=103.662 E(VDW )=591.204 E(ELEC)=-13947.964 | | E(HARM)=610.859 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=13.346 | | 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 200 steps ----------------------- | E(kin)+E(total)=217.242 E(kin)=60.887 temperature=4.367 | | Etotal =211.555 grad(E)=1.122 E(BOND)=80.614 E(ANGL)=43.482 | | E(DIHE)=7.519 E(IMPR)=16.362 E(VDW )=62.021 E(ELEC)=263.423 | | E(HARM)=130.435 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=3.621 | | 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] : 7.75273 -17.36072 -21.46768 velocity [A/ps] : 0.02565 -0.01293 0.01102 ang. mom. [amu A/ps] : -53576.32393 -22084.03551 124691.50755 kin. ener. [Kcal/mol] : 0.26459 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: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.75273 -17.36072 -21.46768 velocity [A/ps] : 0.03650 0.00680 0.01851 ang. mom. [amu A/ps] : 51402.87181 60844.66833-168039.35098 kin. ener. [Kcal/mol] : 0.48108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.75273 -17.36072 -21.46768 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8834.194 E(kin)=2800.716 temperature=200.896 | | Etotal =-11634.910 grad(E)=14.022 E(BOND)=527.570 E(ANGL)=434.334 | | E(DIHE)=697.295 E(IMPR)=94.358 E(VDW )=568.665 E(ELEC)=-13977.074 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=14.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 452828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7176.071 E(kin)=2633.626 temperature=188.910 | | Etotal =-9809.697 grad(E)=23.095 E(BOND)=1152.289 E(ANGL)=838.372 | | E(DIHE)=679.730 E(IMPR)=124.783 E(VDW )=480.273 E(ELEC)=-14110.601 | | E(HARM)=998.158 E(CDIH)=9.569 E(NCS )=0.000 E(NOE )=17.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7803.606 E(kin)=2518.881 temperature=180.680 | | Etotal =-10322.487 grad(E)=20.977 E(BOND)=946.594 E(ANGL)=710.837 | | E(DIHE)=686.978 E(IMPR)=114.188 E(VDW )=542.682 E(ELEC)=-14118.517 | | E(HARM)=772.053 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=17.718 | | 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)=532.227 E(kin)=179.846 temperature=12.900 | | Etotal =437.436 grad(E)=1.935 E(BOND)=118.205 E(ANGL)=96.056 | | E(DIHE)=4.615 E(IMPR)=8.746 E(VDW )=38.793 E(ELEC)=88.141 | | E(HARM)=352.874 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=2.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 452901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7247.189 E(kin)=2734.670 temperature=196.158 | | Etotal =-9981.860 grad(E)=23.399 E(BOND)=1102.897 E(ANGL)=897.095 | | E(DIHE)=666.418 E(IMPR)=128.206 E(VDW )=552.926 E(ELEC)=-14335.262 | | E(HARM)=984.952 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=14.618 | | 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)=-7204.797 E(kin)=2804.166 temperature=201.143 | | Etotal =-10008.963 grad(E)=22.230 E(BOND)=1032.529 E(ANGL)=820.176 | | E(DIHE)=670.147 E(IMPR)=127.229 E(VDW )=510.702 E(ELEC)=-14161.619 | | E(HARM)=970.051 E(CDIH)=6.698 E(NCS )=0.000 E(NOE )=15.125 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.449 E(kin)=116.848 temperature=8.382 | | Etotal =115.162 grad(E)=1.270 E(BOND)=109.771 E(ANGL)=64.948 | | E(DIHE)=3.320 E(IMPR)=2.932 E(VDW )=18.841 E(ELEC)=89.444 | | E(HARM)=21.592 E(CDIH)=2.046 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7504.201 E(kin)=2661.524 temperature=190.911 | | Etotal =-10165.725 grad(E)=21.603 E(BOND)=989.561 E(ANGL)=765.506 | | E(DIHE)=678.563 E(IMPR)=120.708 E(VDW )=526.692 E(ELEC)=-14140.068 | | E(HARM)=871.052 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=16.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=481.393 E(kin)=208.196 temperature=14.934 | | Etotal =356.203 grad(E)=1.752 E(BOND)=121.890 E(ANGL)=98.546 | | E(DIHE)=9.326 E(IMPR)=9.223 E(VDW )=34.433 E(ELEC)=91.373 | | E(HARM)=268.875 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=2.971 | | 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 452895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7257.043 E(kin)=2835.727 temperature=203.407 | | Etotal =-10092.769 grad(E)=21.355 E(BOND)=941.367 E(ANGL)=764.041 | | E(DIHE)=673.658 E(IMPR)=120.122 E(VDW )=514.694 E(ELEC)=-13996.072 | | E(HARM)=867.734 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=16.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7264.741 E(kin)=2791.386 temperature=200.227 | | Etotal =-10056.126 grad(E)=22.101 E(BOND)=1014.508 E(ANGL)=792.688 | | E(DIHE)=671.253 E(IMPR)=118.817 E(VDW )=539.688 E(ELEC)=-14091.774 | | E(HARM)=878.749 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=13.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.357 E(kin)=94.339 temperature=6.767 | | Etotal =91.778 grad(E)=1.099 E(BOND)=99.287 E(ANGL)=52.711 | | E(DIHE)=1.926 E(IMPR)=4.676 E(VDW )=20.121 E(ELEC)=92.031 | | E(HARM)=38.426 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=1.359 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7424.381 E(kin)=2704.811 temperature=194.017 | | Etotal =-10129.192 grad(E)=21.769 E(BOND)=997.877 E(ANGL)=774.567 | | E(DIHE)=676.126 E(IMPR)=120.078 E(VDW )=531.024 E(ELEC)=-14123.970 | | E(HARM)=873.617 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=15.398 | | 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 150 steps ----------------------- | E(kin)+E(total)=409.053 E(kin)=188.710 temperature=13.536 | | Etotal =300.107 grad(E)=1.583 E(BOND)=115.452 E(ANGL)=86.974 | | E(DIHE)=8.432 E(IMPR)=8.049 E(VDW )=31.031 E(ELEC)=94.379 | | E(HARM)=220.684 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=2.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 452285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7301.202 E(kin)=2763.781 temperature=198.246 | | Etotal =-10064.983 grad(E)=22.159 E(BOND)=959.538 E(ANGL)=737.959 | | E(DIHE)=696.831 E(IMPR)=110.757 E(VDW )=585.568 E(ELEC)=-13993.529 | | E(HARM)=819.951 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=13.184 | | 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)=-7271.837 E(kin)=2795.915 temperature=200.551 | | Etotal =-10067.752 grad(E)=22.114 E(BOND)=1000.598 E(ANGL)=757.095 | | E(DIHE)=683.738 E(IMPR)=113.171 E(VDW )=517.605 E(ELEC)=-14055.807 | | E(HARM)=894.071 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=16.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.165 E(kin)=65.586 temperature=4.704 | | Etotal =64.461 grad(E)=0.710 E(BOND)=102.702 E(ANGL)=35.202 | | E(DIHE)=5.946 E(IMPR)=4.024 E(VDW )=22.518 E(ELEC)=78.716 | | E(HARM)=29.781 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=2.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7386.245 E(kin)=2727.587 temperature=195.650 | | Etotal =-10113.832 grad(E)=21.855 E(BOND)=998.557 E(ANGL)=770.199 | | E(DIHE)=678.029 E(IMPR)=118.351 E(VDW )=527.669 E(ELEC)=-14106.929 | | E(HARM)=878.731 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=15.611 | | 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 200 steps ----------------------- | E(kin)+E(total)=360.426 E(kin)=171.290 temperature=12.287 | | Etotal =263.239 grad(E)=1.424 E(BOND)=112.406 E(ANGL)=77.720 | | E(DIHE)=8.546 E(IMPR)=7.848 E(VDW )=29.711 E(ELEC)=95.398 | | E(HARM)=191.901 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=2.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.75222 -17.35844 -21.46794 velocity [A/ps] : -0.00041 -0.04588 0.00135 ang. mom. [amu A/ps] : 44110.41810 35003.82182-110958.55269 kin. ener. [Kcal/mol] : 0.58876 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: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.75222 -17.35844 -21.46794 velocity [A/ps] : -0.00320 -0.01801 -0.01266 ang. mom. [amu A/ps] : -76358.84569 39066.44750 15963.56333 kin. ener. [Kcal/mol] : 0.13829 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.75222 -17.35844 -21.46794 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6654.007 E(kin)=4230.927 temperature=303.485 | | Etotal =-10884.934 grad(E)=21.805 E(BOND)=959.538 E(ANGL)=737.959 | | E(DIHE)=696.831 E(IMPR)=110.757 E(VDW )=585.568 E(ELEC)=-13993.529 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=13.184 | | 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 452481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4653.589 E(kin)=4016.933 temperature=288.135 | | Etotal =-8670.522 grad(E)=28.921 E(BOND)=1687.681 E(ANGL)=1170.013 | | E(DIHE)=673.318 E(IMPR)=145.392 E(VDW )=450.465 E(ELEC)=-14148.365 | | E(HARM)=1319.482 E(CDIH)=5.820 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5446.855 E(kin)=3854.178 temperature=276.461 | | Etotal =-9301.033 grad(E)=26.994 E(BOND)=1408.848 E(ANGL)=1025.160 | | E(DIHE)=681.568 E(IMPR)=125.553 E(VDW )=527.433 E(ELEC)=-14121.766 | | E(HARM)=1025.927 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=19.967 | | 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)=673.609 E(kin)=200.331 temperature=14.370 | | Etotal =575.938 grad(E)=1.632 E(BOND)=134.707 E(ANGL)=109.903 | | E(DIHE)=6.130 E(IMPR)=8.376 E(VDW )=67.184 E(ELEC)=88.164 | | E(HARM)=454.154 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=4.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4649.736 E(kin)=4143.302 temperature=297.200 | | Etotal =-8793.038 grad(E)=29.478 E(BOND)=1597.508 E(ANGL)=1234.031 | | E(DIHE)=679.758 E(IMPR)=152.124 E(VDW )=583.598 E(ELEC)=-14291.618 | | E(HARM)=1227.797 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=18.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4643.828 E(kin)=4186.118 temperature=300.271 | | Etotal =-8829.945 grad(E)=28.402 E(BOND)=1539.585 E(ANGL)=1153.559 | | E(DIHE)=680.829 E(IMPR)=148.087 E(VDW )=555.903 E(ELEC)=-14154.101 | | E(HARM)=1219.877 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=17.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.214 E(kin)=104.702 temperature=7.510 | | Etotal =103.327 grad(E)=0.945 E(BOND)=114.841 E(ANGL)=57.237 | | E(DIHE)=5.673 E(IMPR)=3.951 E(VDW )=42.963 E(ELEC)=85.976 | | E(HARM)=19.282 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=4.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5045.341 E(kin)=4020.148 temperature=288.366 | | Etotal =-9065.489 grad(E)=27.698 E(BOND)=1474.217 E(ANGL)=1089.359 | | E(DIHE)=681.198 E(IMPR)=136.820 E(VDW )=541.668 E(ELEC)=-14137.933 | | E(HARM)=1122.902 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=18.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=623.222 E(kin)=230.421 temperature=16.528 | | Etotal =476.100 grad(E)=1.508 E(BOND)=141.210 E(ANGL)=108.623 | | E(DIHE)=5.917 E(IMPR)=13.032 E(VDW )=58.158 E(ELEC)=88.565 | | E(HARM)=335.735 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=4.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4645.305 E(kin)=4186.293 temperature=300.283 | | Etotal =-8831.598 grad(E)=28.284 E(BOND)=1451.590 E(ANGL)=1119.439 | | E(DIHE)=680.330 E(IMPR)=123.513 E(VDW )=522.589 E(ELEC)=-13919.738 | | E(HARM)=1157.875 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=26.468 | | 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)=-4661.045 E(kin)=4181.097 temperature=299.911 | | Etotal =-8842.143 grad(E)=28.296 E(BOND)=1509.657 E(ANGL)=1139.172 | | E(DIHE)=679.264 E(IMPR)=134.638 E(VDW )=551.401 E(ELEC)=-14061.235 | | E(HARM)=1179.761 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=17.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.913 E(kin)=83.197 temperature=5.968 | | Etotal =81.322 grad(E)=0.705 E(BOND)=99.135 E(ANGL)=47.661 | | E(DIHE)=1.237 E(IMPR)=7.606 E(VDW )=22.426 E(ELEC)=78.966 | | E(HARM)=39.611 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=5.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4917.243 E(kin)=4073.797 temperature=292.214 | | Etotal =-8991.040 grad(E)=27.897 E(BOND)=1486.030 E(ANGL)=1105.964 | | E(DIHE)=680.554 E(IMPR)=136.093 E(VDW )=544.912 E(ELEC)=-14112.367 | | E(HARM)=1141.855 E(CDIH)=7.653 E(NCS )=0.000 E(NOE )=18.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=540.222 E(kin)=208.470 temperature=14.954 | | Etotal =405.468 grad(E)=1.327 E(BOND)=129.802 E(ANGL)=95.784 | | E(DIHE)=4.968 E(IMPR)=11.557 E(VDW )=49.433 E(ELEC)=92.817 | | E(HARM)=276.382 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=4.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 452729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4713.687 E(kin)=4224.569 temperature=303.029 | | Etotal =-8938.256 grad(E)=27.471 E(BOND)=1407.826 E(ANGL)=1123.772 | | E(DIHE)=687.348 E(IMPR)=136.266 E(VDW )=560.453 E(ELEC)=-13945.643 | | E(HARM)=1055.242 E(CDIH)=13.417 E(NCS )=0.000 E(NOE )=23.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4679.236 E(kin)=4194.954 temperature=300.905 | | Etotal =-8874.190 grad(E)=28.213 E(BOND)=1503.449 E(ANGL)=1105.971 | | E(DIHE)=685.871 E(IMPR)=131.802 E(VDW )=547.551 E(ELEC)=-14048.256 | | E(HARM)=1168.299 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=24.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.857 E(kin)=61.544 temperature=4.415 | | Etotal =60.543 grad(E)=0.566 E(BOND)=100.363 E(ANGL)=37.971 | | E(DIHE)=2.174 E(IMPR)=7.190 E(VDW )=13.748 E(ELEC)=91.830 | | E(HARM)=48.804 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=3.358 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4857.741 E(kin)=4104.087 temperature=294.387 | | Etotal =-8961.828 grad(E)=27.976 E(BOND)=1490.385 E(ANGL)=1105.965 | | E(DIHE)=681.883 E(IMPR)=135.020 E(VDW )=545.572 E(ELEC)=-14096.340 | | E(HARM)=1148.466 E(CDIH)=7.475 E(NCS )=0.000 E(NOE )=19.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=479.129 E(kin)=190.510 temperature=13.665 | | Etotal =356.061 grad(E)=1.191 E(BOND)=123.335 E(ANGL)=85.096 | | E(DIHE)=5.000 E(IMPR)=10.796 E(VDW )=43.373 E(ELEC)=96.644 | | E(HARM)=240.867 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=5.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74901 -17.35632 -21.46897 velocity [A/ps] : 0.03067 -0.00344 -0.03352 ang. mom. [amu A/ps] : 49335.86224-131804.55444 7937.70747 kin. ener. [Kcal/mol] : 0.58027 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: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74901 -17.35632 -21.46897 velocity [A/ps] : 0.02615 0.02404 -0.00101 ang. mom. [amu A/ps] : -8694.21405 -51675.45384-152802.21587 kin. ener. [Kcal/mol] : 0.35294 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74901 -17.35632 -21.46897 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4435.562 E(kin)=5557.936 temperature=398.672 | | Etotal =-9993.498 grad(E)=26.985 E(BOND)=1407.826 E(ANGL)=1123.772 | | E(DIHE)=687.348 E(IMPR)=136.266 E(VDW )=560.453 E(ELEC)=-13945.643 | | E(HARM)=0.000 E(CDIH)=13.417 E(NCS )=0.000 E(NOE )=23.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-1757.393 E(kin)=5431.822 temperature=389.625 | | Etotal =-7189.215 grad(E)=34.540 E(BOND)=2104.095 E(ANGL)=1513.225 | | E(DIHE)=678.335 E(IMPR)=162.077 E(VDW )=432.980 E(ELEC)=-13715.961 | | E(HARM)=1608.448 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=23.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2906.194 E(kin)=5139.059 temperature=368.626 | | Etotal =-8045.253 grad(E)=32.165 E(BOND)=1865.350 E(ANGL)=1385.314 | | E(DIHE)=686.634 E(IMPR)=151.102 E(VDW )=527.372 E(ELEC)=-13932.706 | | E(HARM)=1236.333 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=26.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=877.311 E(kin)=203.921 temperature=14.627 | | Etotal =777.065 grad(E)=1.704 E(BOND)=143.594 E(ANGL)=118.032 | | E(DIHE)=2.385 E(IMPR)=7.502 E(VDW )=66.544 E(ELEC)=119.537 | | E(HARM)=560.778 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=5.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-1899.888 E(kin)=5454.156 temperature=391.227 | | Etotal =-7354.044 grad(E)=34.726 E(BOND)=2088.363 E(ANGL)=1662.248 | | E(DIHE)=667.768 E(IMPR)=168.971 E(VDW )=597.069 E(ELEC)=-14047.077 | | E(HARM)=1481.180 E(CDIH)=9.170 E(NCS )=0.000 E(NOE )=18.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1827.424 E(kin)=5601.009 temperature=401.761 | | Etotal =-7428.433 grad(E)=33.805 E(BOND)=2036.082 E(ANGL)=1525.518 | | E(DIHE)=672.423 E(IMPR)=160.174 E(VDW )=517.672 E(ELEC)=-13843.121 | | E(HARM)=1467.220 E(CDIH)=9.268 E(NCS )=0.000 E(NOE )=26.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.220 E(kin)=90.929 temperature=6.522 | | Etotal =100.451 grad(E)=0.748 E(BOND)=88.952 E(ANGL)=69.758 | | E(DIHE)=3.042 E(IMPR)=4.347 E(VDW )=52.045 E(ELEC)=96.828 | | E(HARM)=33.405 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=4.815 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2366.809 E(kin)=5370.034 temperature=385.193 | | Etotal =-7736.843 grad(E)=32.985 E(BOND)=1950.716 E(ANGL)=1455.416 | | E(DIHE)=679.529 E(IMPR)=155.638 E(VDW )=522.522 E(ELEC)=-13887.914 | | E(HARM)=1351.776 E(CDIH)=8.907 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 100 steps ----------------------- | E(kin)+E(total)=822.981 E(kin)=279.777 temperature=20.068 | | Etotal =634.095 grad(E)=1.550 E(BOND)=146.810 E(ANGL)=119.637 | | E(DIHE)=7.613 E(IMPR)=7.627 E(VDW )=59.933 E(ELEC)=117.638 | | E(HARM)=413.668 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=5.230 | | 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 453363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-1932.528 E(kin)=5561.340 temperature=398.916 | | Etotal =-7493.868 grad(E)=33.966 E(BOND)=2030.542 E(ANGL)=1501.287 | | E(DIHE)=668.667 E(IMPR)=146.587 E(VDW )=475.199 E(ELEC)=-13794.846 | | E(HARM)=1442.041 E(CDIH)=11.295 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1965.268 E(kin)=5583.445 temperature=400.501 | | Etotal =-7548.713 grad(E)=33.564 E(BOND)=2009.515 E(ANGL)=1505.438 | | E(DIHE)=666.108 E(IMPR)=152.333 E(VDW )=533.038 E(ELEC)=-13914.824 | | E(HARM)=1465.412 E(CDIH)=9.410 E(NCS )=0.000 E(NOE )=24.858 | | 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)=37.560 E(kin)=81.956 temperature=5.879 | | Etotal =83.255 grad(E)=0.688 E(BOND)=74.034 E(ANGL)=62.781 | | E(DIHE)=2.053 E(IMPR)=8.810 E(VDW )=37.296 E(ELEC)=92.936 | | E(HARM)=12.046 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=4.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2232.962 E(kin)=5441.171 temperature=390.296 | | Etotal =-7674.133 grad(E)=33.178 E(BOND)=1970.316 E(ANGL)=1472.090 | | E(DIHE)=675.055 E(IMPR)=154.536 E(VDW )=526.027 E(ELEC)=-13896.884 | | E(HARM)=1389.655 E(CDIH)=9.074 E(NCS )=0.000 E(NOE )=25.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=698.450 E(kin)=254.054 temperature=18.223 | | Etotal =527.472 grad(E)=1.354 E(BOND)=130.246 E(ANGL)=106.827 | | E(DIHE)=8.948 E(IMPR)=8.190 E(VDW )=53.692 E(ELEC)=110.751 | | E(HARM)=342.051 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=4.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 453496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2062.455 E(kin)=5680.946 temperature=407.495 | | Etotal =-7743.401 grad(E)=32.529 E(BOND)=1941.884 E(ANGL)=1399.145 | | E(DIHE)=685.456 E(IMPR)=141.626 E(VDW )=556.586 E(ELEC)=-13840.819 | | E(HARM)=1343.539 E(CDIH)=12.831 E(NCS )=0.000 E(NOE )=16.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2008.461 E(kin)=5600.155 temperature=401.700 | | Etotal =-7608.616 grad(E)=33.459 E(BOND)=1996.085 E(ANGL)=1492.873 | | E(DIHE)=676.106 E(IMPR)=149.767 E(VDW )=510.399 E(ELEC)=-13900.337 | | E(HARM)=1434.276 E(CDIH)=8.074 E(NCS )=0.000 E(NOE )=24.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.242 E(kin)=73.980 temperature=5.307 | | Etotal =80.430 grad(E)=0.736 E(BOND)=80.552 E(ANGL)=54.383 | | E(DIHE)=4.291 E(IMPR)=5.404 E(VDW )=24.396 E(ELEC)=76.491 | | E(HARM)=31.429 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=4.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2176.837 E(kin)=5480.917 temperature=393.147 | | Etotal =-7657.754 grad(E)=33.248 E(BOND)=1976.758 E(ANGL)=1477.286 | | E(DIHE)=675.318 E(IMPR)=153.344 E(VDW )=522.120 E(ELEC)=-13897.747 | | E(HARM)=1400.810 E(CDIH)=8.824 E(NCS )=0.000 E(NOE )=25.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=612.967 E(kin)=233.485 temperature=16.748 | | Etotal =459.448 grad(E)=1.235 E(BOND)=120.290 E(ANGL)=96.847 | | E(DIHE)=8.054 E(IMPR)=7.866 E(VDW )=48.546 E(ELEC)=103.268 | | E(HARM)=297.270 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=4.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.75123 -17.35678 -21.46910 velocity [A/ps] : 0.02308 -0.04041 -0.01929 ang. mom. [amu A/ps] : 148865.09282 63251.55236 -94668.81296 kin. ener. [Kcal/mol] : 0.70934 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: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.75123 -17.35678 -21.46910 velocity [A/ps] : 0.02641 -0.02241 0.00820 ang. mom. [amu A/ps] : 274023.57766-144378.30474 -41629.30172 kin. ener. [Kcal/mol] : 0.35401 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.75123 -17.35678 -21.46910 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2189.925 E(kin)=6897.015 temperature=494.724 | | Etotal =-9086.940 grad(E)=32.057 E(BOND)=1941.884 E(ANGL)=1399.145 | | E(DIHE)=685.456 E(IMPR)=141.626 E(VDW )=556.586 E(ELEC)=-13840.819 | | E(HARM)=0.000 E(CDIH)=12.831 E(NCS )=0.000 E(NOE )=16.350 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 453752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=933.635 E(kin)=6817.504 temperature=489.021 | | Etotal =-5883.870 grad(E)=38.307 E(BOND)=2622.539 E(ANGL)=1840.555 | | E(DIHE)=676.798 E(IMPR)=170.894 E(VDW )=417.301 E(ELEC)=-13615.744 | | E(HARM)=1959.746 E(CDIH)=12.447 E(NCS )=0.000 E(NOE )=31.594 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-428.739 E(kin)=6457.821 temperature=463.220 | | Etotal =-6886.560 grad(E)=36.391 E(BOND)=2345.730 E(ANGL)=1708.039 | | E(DIHE)=680.905 E(IMPR)=157.565 E(VDW )=548.268 E(ELEC)=-13835.204 | | E(HARM)=1469.242 E(CDIH)=11.356 E(NCS )=0.000 E(NOE )=27.540 | | 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)=1048.936 E(kin)=229.880 temperature=16.489 | | Etotal =945.820 grad(E)=1.582 E(BOND)=168.198 E(ANGL)=132.207 | | E(DIHE)=6.544 E(IMPR)=7.372 E(VDW )=82.361 E(ELEC)=128.154 | | E(HARM)=675.919 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=6.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=795.811 E(kin)=6800.792 temperature=487.822 | | Etotal =-6004.981 grad(E)=39.138 E(BOND)=2604.852 E(ANGL)=1979.457 | | E(DIHE)=670.143 E(IMPR)=168.307 E(VDW )=579.054 E(ELEC)=-13852.237 | | E(HARM)=1808.218 E(CDIH)=10.504 E(NCS )=0.000 E(NOE )=26.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=857.796 E(kin)=6994.911 temperature=501.746 | | Etotal =-6137.115 grad(E)=38.221 E(BOND)=2550.716 E(ANGL)=1878.015 | | E(DIHE)=670.539 E(IMPR)=174.309 E(VDW )=480.220 E(ELEC)=-13692.414 | | E(HARM)=1762.818 E(CDIH)=11.359 E(NCS )=0.000 E(NOE )=27.322 | | 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)=87.492 E(kin)=90.529 temperature=6.494 | | Etotal =115.467 grad(E)=0.536 E(BOND)=81.324 E(ANGL)=47.727 | | E(DIHE)=5.984 E(IMPR)=3.391 E(VDW )=42.072 E(ELEC)=70.078 | | E(HARM)=70.718 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=2.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=214.528 E(kin)=6726.366 temperature=482.483 | | Etotal =-6511.838 grad(E)=37.306 E(BOND)=2448.223 E(ANGL)=1793.027 | | E(DIHE)=675.722 E(IMPR)=165.937 E(VDW )=514.244 E(ELEC)=-13763.809 | | E(HARM)=1616.030 E(CDIH)=11.358 E(NCS )=0.000 E(NOE )=27.431 | | 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 100 steps ----------------------- | E(kin)+E(total)=983.745 E(kin)=320.369 temperature=22.980 | | Etotal =770.955 grad(E)=1.494 E(BOND)=167.203 E(ANGL)=130.772 | | E(DIHE)=8.135 E(IMPR)=10.150 E(VDW )=73.718 E(ELEC)=125.557 | | E(HARM)=502.474 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=4.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=749.761 E(kin)=6928.649 temperature=496.993 | | Etotal =-6178.888 grad(E)=38.091 E(BOND)=2441.153 E(ANGL)=1870.303 | | E(DIHE)=679.105 E(IMPR)=160.668 E(VDW )=551.677 E(ELEC)=-13579.197 | | E(HARM)=1656.834 E(CDIH)=9.580 E(NCS )=0.000 E(NOE )=30.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=767.205 E(kin)=6979.780 temperature=500.661 | | Etotal =-6212.574 grad(E)=38.063 E(BOND)=2519.633 E(ANGL)=1834.014 | | E(DIHE)=668.005 E(IMPR)=159.673 E(VDW )=565.311 E(ELEC)=-13712.919 | | E(HARM)=1713.653 E(CDIH)=11.010 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 50 steps ----------------------- | E(kin)+E(total)=38.239 E(kin)=83.422 temperature=5.984 | | Etotal =86.658 grad(E)=0.594 E(BOND)=73.285 E(ANGL)=51.168 | | E(DIHE)=4.605 E(IMPR)=3.445 E(VDW )=12.832 E(ELEC)=79.919 | | E(HARM)=61.610 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=4.815 | | 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 150 steps ----------------------------- | E(kin)+E(total)=398.754 E(kin)=6810.837 temperature=488.542 | | Etotal =-6412.083 grad(E)=37.558 E(BOND)=2472.027 E(ANGL)=1806.690 | | E(DIHE)=673.150 E(IMPR)=163.849 E(VDW )=531.266 E(ELEC)=-13746.846 | | E(HARM)=1648.571 E(CDIH)=11.242 E(NCS )=0.000 E(NOE )=27.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=844.710 E(kin)=291.573 temperature=20.915 | | Etotal =647.034 grad(E)=1.317 E(BOND)=146.838 E(ANGL)=112.458 | | E(DIHE)=8.026 E(IMPR)=9.020 E(VDW )=65.248 E(ELEC)=114.953 | | E(HARM)=414.371 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=4.894 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 453713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=769.177 E(kin)=7043.599 temperature=505.238 | | Etotal =-6274.421 grad(E)=38.044 E(BOND)=2479.717 E(ANGL)=1830.031 | | E(DIHE)=683.328 E(IMPR)=166.882 E(VDW )=522.696 E(ELEC)=-13610.389 | | E(HARM)=1620.192 E(CDIH)=13.292 E(NCS )=0.000 E(NOE )=19.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=794.409 E(kin)=6970.852 temperature=500.020 | | Etotal =-6176.443 grad(E)=38.097 E(BOND)=2516.965 E(ANGL)=1838.589 | | E(DIHE)=677.380 E(IMPR)=162.485 E(VDW )=502.573 E(ELEC)=-13636.550 | | E(HARM)=1719.086 E(CDIH)=11.567 E(NCS )=0.000 E(NOE )=31.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.748 E(kin)=65.232 temperature=4.679 | | Etotal =65.408 grad(E)=0.478 E(BOND)=67.334 E(ANGL)=45.397 | | E(DIHE)=2.875 E(IMPR)=4.273 E(VDW )=20.597 E(ELEC)=61.795 | | E(HARM)=46.277 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=7.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=497.668 E(kin)=6850.841 temperature=491.412 | | Etotal =-6353.173 grad(E)=37.693 E(BOND)=2483.261 E(ANGL)=1814.664 | | E(DIHE)=674.207 E(IMPR)=163.508 E(VDW )=524.093 E(ELEC)=-13719.272 | | E(HARM)=1666.200 E(CDIH)=11.323 E(NCS )=0.000 E(NOE )=28.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=751.393 E(kin)=263.867 temperature=18.927 | | Etotal =570.500 grad(E)=1.188 E(BOND)=132.978 E(ANGL)=100.951 | | E(DIHE)=7.331 E(IMPR)=8.120 E(VDW )=58.766 E(ELEC)=114.657 | | E(HARM)=360.895 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=5.718 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : -0.09313 0.12785 0.00323 ang. mom. [amu A/ps] : 274033.88944-122516.04341 283579.19452 kin. ener. [Kcal/mol] : 6.99428 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: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4677 SELRPN: 0 atoms have been selected out of 4677 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : -0.06318 -0.00553 -0.02566 ang. mom. [amu A/ps] :-142510.61290-308500.80759 87060.03843 kin. ener. [Kcal/mol] : 1.30796 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/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 12397 exclusions, 4287 interactions(1-4) and 8110 GB exclusions NBONDS: found 453336 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)=390.755 E(kin)=6918.713 temperature=496.280 | | Etotal =-6527.958 grad(E)=37.606 E(BOND)=2479.717 E(ANGL)=1830.031 | | E(DIHE)=2049.983 E(IMPR)=166.882 E(VDW )=522.696 E(ELEC)=-13610.389 | | E(HARM)=0.000 E(CDIH)=13.292 E(NCS )=0.000 E(NOE )=19.831 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 453659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 453702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=185.527 E(kin)=7058.104 temperature=506.279 | | Etotal =-6872.577 grad(E)=36.722 E(BOND)=2317.863 E(ANGL)=2069.123 | | E(DIHE)=1683.729 E(IMPR)=218.820 E(VDW )=437.949 E(ELEC)=-13646.248 | | E(HARM)=0.000 E(CDIH)=16.660 E(NCS )=0.000 E(NOE )=29.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=353.216 E(kin)=6997.011 temperature=501.897 | | Etotal =-6643.796 grad(E)=37.372 E(BOND)=2437.681 E(ANGL)=1933.546 | | E(DIHE)=1845.300 E(IMPR)=191.019 E(VDW )=529.637 E(ELEC)=-13630.121 | | E(HARM)=0.000 E(CDIH)=14.591 E(NCS )=0.000 E(NOE )=34.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.245 E(kin)=73.342 temperature=5.261 | | Etotal =127.051 grad(E)=0.393 E(BOND)=81.975 E(ANGL)=78.891 | | E(DIHE)=96.428 E(IMPR)=15.742 E(VDW )=51.406 E(ELEC)=52.806 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=5.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 454807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 455294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 457500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-266.498 E(kin)=6958.959 temperature=499.167 | | Etotal =-7225.457 grad(E)=37.045 E(BOND)=2325.817 E(ANGL)=2035.143 | | E(DIHE)=1660.027 E(IMPR)=205.365 E(VDW )=375.969 E(ELEC)=-13899.119 | | E(HARM)=0.000 E(CDIH)=10.168 E(NCS )=0.000 E(NOE )=61.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-93.031 E(kin)=7026.334 temperature=504.000 | | Etotal =-7119.365 grad(E)=36.861 E(BOND)=2375.291 E(ANGL)=2020.448 | | E(DIHE)=1667.036 E(IMPR)=203.588 E(VDW )=403.295 E(ELEC)=-13848.384 | | E(HARM)=0.000 E(CDIH)=17.316 E(NCS )=0.000 E(NOE )=42.044 | | 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)=150.062 E(kin)=67.160 temperature=4.817 | | Etotal =141.502 grad(E)=0.426 E(BOND)=79.541 E(ANGL)=44.781 | | E(DIHE)=9.208 E(IMPR)=4.716 E(VDW )=16.151 E(ELEC)=89.971 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=10.206 | | 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 100 steps ----------------------------- | E(kin)+E(total)=130.092 E(kin)=7011.673 temperature=502.948 | | Etotal =-6881.580 grad(E)=37.117 E(BOND)=2406.486 E(ANGL)=1976.997 | | E(DIHE)=1756.168 E(IMPR)=197.304 E(VDW )=466.466 E(ELEC)=-13739.253 | | E(HARM)=0.000 E(CDIH)=15.953 E(NCS )=0.000 E(NOE )=38.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=255.535 E(kin)=71.831 temperature=5.152 | | Etotal =273.174 grad(E)=0.483 E(BOND)=86.582 E(ANGL)=77.477 | | E(DIHE)=112.410 E(IMPR)=13.211 E(VDW )=73.772 E(ELEC)=131.725 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=9.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-618.836 E(kin)=6974.952 temperature=500.314 | | Etotal =-7593.789 grad(E)=36.314 E(BOND)=2277.991 E(ANGL)=1985.385 | | E(DIHE)=1628.815 E(IMPR)=199.290 E(VDW )=513.561 E(ELEC)=-14265.172 | | E(HARM)=0.000 E(CDIH)=16.148 E(NCS )=0.000 E(NOE )=50.192 | | 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)=-464.277 E(kin)=7013.739 temperature=503.097 | | Etotal =-7478.016 grad(E)=36.424 E(BOND)=2330.263 E(ANGL)=1978.290 | | E(DIHE)=1624.858 E(IMPR)=198.609 E(VDW )=395.054 E(ELEC)=-14061.910 | | E(HARM)=0.000 E(CDIH)=15.596 E(NCS )=0.000 E(NOE )=41.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.292 E(kin)=43.255 temperature=3.103 | | Etotal =108.034 grad(E)=0.351 E(BOND)=64.356 E(ANGL)=39.039 | | E(DIHE)=10.668 E(IMPR)=6.464 E(VDW )=38.484 E(ELEC)=108.141 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=8.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-68.031 E(kin)=7012.361 temperature=502.998 | | Etotal =-7080.392 grad(E)=36.886 E(BOND)=2381.078 E(ANGL)=1977.428 | | E(DIHE)=1712.398 E(IMPR)=197.739 E(VDW )=442.662 E(ELEC)=-13846.805 | | E(HARM)=0.000 E(CDIH)=15.834 E(NCS )=0.000 E(NOE )=39.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=354.992 E(kin)=63.753 temperature=4.573 | | Etotal =364.269 grad(E)=0.551 E(BOND)=87.574 E(ANGL)=67.157 | | E(DIHE)=110.876 E(IMPR)=11.431 E(VDW )=72.492 E(ELEC)=196.471 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=8.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-855.563 E(kin)=7030.181 temperature=504.276 | | Etotal =-7885.743 grad(E)=35.878 E(BOND)=2311.111 E(ANGL)=1974.832 | | E(DIHE)=1574.797 E(IMPR)=242.348 E(VDW )=579.041 E(ELEC)=-14624.971 | | E(HARM)=0.000 E(CDIH)=16.948 E(NCS )=0.000 E(NOE )=40.149 | | 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)=-668.744 E(kin)=7001.813 temperature=502.241 | | Etotal =-7670.557 grad(E)=36.196 E(BOND)=2308.253 E(ANGL)=1992.920 | | E(DIHE)=1599.035 E(IMPR)=221.433 E(VDW )=559.256 E(ELEC)=-14411.127 | | E(HARM)=0.000 E(CDIH)=18.708 E(NCS )=0.000 E(NOE )=40.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.249 E(kin)=68.202 temperature=4.892 | | Etotal =120.156 grad(E)=0.355 E(BOND)=63.233 E(ANGL)=47.440 | | E(DIHE)=11.743 E(IMPR)=14.280 E(VDW )=19.240 E(ELEC)=102.014 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=3.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-218.209 E(kin)=7009.724 temperature=502.809 | | Etotal =-7227.933 grad(E)=36.713 E(BOND)=2362.872 E(ANGL)=1981.301 | | E(DIHE)=1684.057 E(IMPR)=203.662 E(VDW )=471.811 E(ELEC)=-13987.886 | | E(HARM)=0.000 E(CDIH)=16.552 E(NCS )=0.000 E(NOE )=39.696 | | 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 200 steps ----------------------- | E(kin)+E(total)=404.558 E(kin)=65.054 temperature=4.666 | | Etotal =410.407 grad(E)=0.590 E(BOND)=88.011 E(ANGL)=63.168 | | E(DIHE)=108.001 E(IMPR)=15.945 E(VDW )=81.134 E(ELEC)=302.098 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=7.888 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 469081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-842.911 E(kin)=6942.339 temperature=497.975 | | Etotal =-7785.251 grad(E)=35.818 E(BOND)=2346.124 E(ANGL)=1959.212 | | E(DIHE)=1581.516 E(IMPR)=247.310 E(VDW )=460.893 E(ELEC)=-14448.009 | | E(HARM)=0.000 E(CDIH)=17.900 E(NCS )=0.000 E(NOE )=49.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-874.082 E(kin)=6965.598 temperature=499.643 | | Etotal =-7839.680 grad(E)=35.941 E(BOND)=2285.181 E(ANGL)=1983.636 | | E(DIHE)=1568.835 E(IMPR)=248.567 E(VDW )=534.276 E(ELEC)=-14515.445 | | E(HARM)=0.000 E(CDIH)=14.906 E(NCS )=0.000 E(NOE )=40.365 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.521 E(kin)=42.179 temperature=3.025 | | Etotal =50.994 grad(E)=0.368 E(BOND)=52.078 E(ANGL)=37.614 | | E(DIHE)=11.383 E(IMPR)=11.112 E(VDW )=38.396 E(ELEC)=76.975 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=7.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-349.384 E(kin)=7000.899 temperature=502.176 | | Etotal =-7350.283 grad(E)=36.559 E(BOND)=2347.334 E(ANGL)=1981.768 | | E(DIHE)=1661.013 E(IMPR)=212.643 E(VDW )=484.304 E(ELEC)=-14093.398 | | E(HARM)=0.000 E(CDIH)=16.223 E(NCS )=0.000 E(NOE )=39.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=447.080 E(kin)=63.663 temperature=4.567 | | Etotal =441.752 grad(E)=0.633 E(BOND)=87.778 E(ANGL)=58.958 | | E(DIHE)=107.152 E(IMPR)=23.467 E(VDW )=78.647 E(ELEC)=344.568 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=7.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-985.196 E(kin)=7005.289 temperature=502.490 | | Etotal =-7990.486 grad(E)=35.745 E(BOND)=2333.070 E(ANGL)=2000.566 | | E(DIHE)=1565.131 E(IMPR)=230.224 E(VDW )=450.607 E(ELEC)=-14623.980 | | E(HARM)=0.000 E(CDIH)=17.507 E(NCS )=0.000 E(NOE )=36.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-902.871 E(kin)=6990.772 temperature=501.449 | | Etotal =-7893.643 grad(E)=35.836 E(BOND)=2276.540 E(ANGL)=2009.731 | | E(DIHE)=1566.912 E(IMPR)=243.431 E(VDW )=450.553 E(ELEC)=-14499.053 | | E(HARM)=0.000 E(CDIH)=18.471 E(NCS )=0.000 E(NOE )=39.772 | | 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)=48.215 E(kin)=33.215 temperature=2.383 | | Etotal =60.235 grad(E)=0.204 E(BOND)=43.920 E(ANGL)=30.072 | | E(DIHE)=6.167 E(IMPR)=9.696 E(VDW )=29.916 E(ELEC)=82.224 | | E(HARM)=0.000 E(CDIH)=6.872 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-441.632 E(kin)=6999.211 temperature=502.054 | | Etotal =-7440.843 grad(E)=36.438 E(BOND)=2335.535 E(ANGL)=1986.429 | | E(DIHE)=1645.329 E(IMPR)=217.775 E(VDW )=478.679 E(ELEC)=-14161.007 | | E(HARM)=0.000 E(CDIH)=16.598 E(NCS )=0.000 E(NOE )=39.820 | | 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 300 steps ----------------------- | E(kin)+E(total)=457.715 E(kin)=59.796 temperature=4.289 | | Etotal =451.919 grad(E)=0.643 E(BOND)=86.246 E(ANGL)=56.178 | | E(DIHE)=103.943 E(IMPR)=24.622 E(VDW )=73.904 E(ELEC)=350.601 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=7.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1131.107 E(kin)=6979.685 temperature=500.654 | | Etotal =-8110.793 grad(E)=35.822 E(BOND)=2326.602 E(ANGL)=1988.881 | | E(DIHE)=1560.647 E(IMPR)=246.947 E(VDW )=389.179 E(ELEC)=-14668.184 | | E(HARM)=0.000 E(CDIH)=13.685 E(NCS )=0.000 E(NOE )=31.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1057.438 E(kin)=6987.904 temperature=501.243 | | Etotal =-8045.342 grad(E)=35.713 E(BOND)=2274.000 E(ANGL)=1973.552 | | E(DIHE)=1556.626 E(IMPR)=231.818 E(VDW )=426.673 E(ELEC)=-14567.762 | | E(HARM)=0.000 E(CDIH)=20.811 E(NCS )=0.000 E(NOE )=38.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.001 E(kin)=36.204 temperature=2.597 | | Etotal =50.069 grad(E)=0.259 E(BOND)=57.110 E(ANGL)=29.238 | | E(DIHE)=6.504 E(IMPR)=11.638 E(VDW )=24.314 E(ELEC)=56.369 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=4.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-529.604 E(kin)=6997.596 temperature=501.939 | | Etotal =-7527.200 grad(E)=36.335 E(BOND)=2326.744 E(ANGL)=1984.589 | | E(DIHE)=1632.658 E(IMPR)=219.781 E(VDW )=471.249 E(ELEC)=-14219.115 | | E(HARM)=0.000 E(CDIH)=17.200 E(NCS )=0.000 E(NOE )=39.694 | | 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 350 steps ----------------------- | E(kin)+E(total)=475.558 E(kin)=57.164 temperature=4.100 | | Etotal =469.210 grad(E)=0.655 E(BOND)=85.471 E(ANGL)=53.363 | | E(DIHE)=101.144 E(IMPR)=23.730 E(VDW )=71.395 E(ELEC)=355.069 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=7.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1163.421 E(kin)=6953.618 temperature=498.784 | | Etotal =-8117.039 grad(E)=35.260 E(BOND)=2273.825 E(ANGL)=2037.862 | | E(DIHE)=1563.481 E(IMPR)=252.494 E(VDW )=398.843 E(ELEC)=-14695.578 | | E(HARM)=0.000 E(CDIH)=15.190 E(NCS )=0.000 E(NOE )=36.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1174.230 E(kin)=6972.651 temperature=500.149 | | Etotal =-8146.882 grad(E)=35.493 E(BOND)=2241.469 E(ANGL)=2003.984 | | E(DIHE)=1572.291 E(IMPR)=247.165 E(VDW )=415.563 E(ELEC)=-14689.411 | | E(HARM)=0.000 E(CDIH)=20.555 E(NCS )=0.000 E(NOE )=41.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.596 E(kin)=43.735 temperature=3.137 | | Etotal =48.590 grad(E)=0.312 E(BOND)=55.829 E(ANGL)=25.027 | | E(DIHE)=10.513 E(IMPR)=3.535 E(VDW )=35.706 E(ELEC)=72.605 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=8.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-610.182 E(kin)=6994.478 temperature=501.715 | | Etotal =-7604.660 grad(E)=36.230 E(BOND)=2316.085 E(ANGL)=1987.013 | | E(DIHE)=1625.112 E(IMPR)=223.204 E(VDW )=464.288 E(ELEC)=-14277.902 | | E(HARM)=0.000 E(CDIH)=17.619 E(NCS )=0.000 E(NOE )=39.920 | | 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 400 steps ----------------------- | E(kin)+E(total)=493.380 E(kin)=56.271 temperature=4.036 | | Etotal =484.700 grad(E)=0.682 E(BOND)=87.047 E(ANGL)=51.099 | | E(DIHE)=96.767 E(IMPR)=24.007 E(VDW )=70.417 E(ELEC)=367.648 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=7.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1179.839 E(kin)=7006.110 temperature=502.549 | | Etotal =-8185.949 grad(E)=35.427 E(BOND)=2309.986 E(ANGL)=1925.517 | | E(DIHE)=1573.492 E(IMPR)=256.429 E(VDW )=350.301 E(ELEC)=-14647.454 | | E(HARM)=0.000 E(CDIH)=12.367 E(NCS )=0.000 E(NOE )=33.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1201.799 E(kin)=6974.541 temperature=500.285 | | Etotal =-8176.340 grad(E)=35.505 E(BOND)=2240.696 E(ANGL)=1983.027 | | E(DIHE)=1569.909 E(IMPR)=255.439 E(VDW )=339.296 E(ELEC)=-14617.753 | | E(HARM)=0.000 E(CDIH)=17.093 E(NCS )=0.000 E(NOE )=35.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.258 E(kin)=54.198 temperature=3.888 | | Etotal =63.079 grad(E)=0.394 E(BOND)=47.993 E(ANGL)=46.386 | | E(DIHE)=6.973 E(IMPR)=9.974 E(VDW )=31.502 E(ELEC)=48.230 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=2.291 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-675.918 E(kin)=6992.262 temperature=501.556 | | Etotal =-7668.180 grad(E)=36.149 E(BOND)=2307.708 E(ANGL)=1986.570 | | E(DIHE)=1618.978 E(IMPR)=226.786 E(VDW )=450.400 E(ELEC)=-14315.663 | | E(HARM)=0.000 E(CDIH)=17.561 E(NCS )=0.000 E(NOE )=39.479 | | 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 450 steps ----------------------- | E(kin)+E(total)=501.108 E(kin)=56.393 temperature=4.045 | | Etotal =491.478 grad(E)=0.694 E(BOND)=86.905 E(ANGL)=50.612 | | E(DIHE)=92.896 E(IMPR)=25.019 E(VDW )=77.852 E(ELEC)=363.060 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=6.979 | | 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 507236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1326.463 E(kin)=6911.760 temperature=495.782 | | Etotal =-8238.223 grad(E)=35.604 E(BOND)=2241.435 E(ANGL)=2019.637 | | E(DIHE)=1567.371 E(IMPR)=254.543 E(VDW )=410.984 E(ELEC)=-14779.559 | | E(HARM)=0.000 E(CDIH)=14.535 E(NCS )=0.000 E(NOE )=32.830 | | 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)=-1307.479 E(kin)=6987.309 temperature=501.201 | | Etotal =-8294.787 grad(E)=35.421 E(BOND)=2230.151 E(ANGL)=1951.893 | | E(DIHE)=1557.620 E(IMPR)=254.659 E(VDW )=340.000 E(ELEC)=-14675.563 | | E(HARM)=0.000 E(CDIH)=15.826 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)=60.586 E(kin)=44.001 temperature=3.156 | | Etotal =58.475 grad(E)=0.298 E(BOND)=43.443 E(ANGL)=28.395 | | E(DIHE)=14.348 E(IMPR)=5.326 E(VDW )=39.257 E(ELEC)=63.509 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=2.278 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-739.074 E(kin)=6991.767 temperature=501.521 | | Etotal =-7730.841 grad(E)=36.076 E(BOND)=2299.953 E(ANGL)=1983.103 | | E(DIHE)=1612.842 E(IMPR)=229.573 E(VDW )=439.360 E(ELEC)=-14351.653 | | E(HARM)=0.000 E(CDIH)=17.387 E(NCS )=0.000 E(NOE )=38.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=512.116 E(kin)=55.299 temperature=3.967 | | Etotal =503.066 grad(E)=0.700 E(BOND)=86.760 E(ANGL)=49.943 | | E(DIHE)=90.145 E(IMPR)=25.222 E(VDW )=81.889 E(ELEC)=361.514 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=7.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 515841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1418.809 E(kin)=6928.758 temperature=497.001 | | Etotal =-8347.567 grad(E)=35.777 E(BOND)=2254.285 E(ANGL)=1917.948 | | E(DIHE)=1529.303 E(IMPR)=247.612 E(VDW )=333.153 E(ELEC)=-14690.315 | | E(HARM)=0.000 E(CDIH)=18.131 E(NCS )=0.000 E(NOE )=42.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1352.072 E(kin)=6983.062 temperature=500.896 | | Etotal =-8335.134 grad(E)=35.345 E(BOND)=2225.576 E(ANGL)=1953.053 | | E(DIHE)=1543.981 E(IMPR)=257.467 E(VDW )=343.404 E(ELEC)=-14713.330 | | E(HARM)=0.000 E(CDIH)=18.367 E(NCS )=0.000 E(NOE )=36.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.959 E(kin)=53.168 temperature=3.814 | | Etotal =68.299 grad(E)=0.246 E(BOND)=50.939 E(ANGL)=53.655 | | E(DIHE)=13.659 E(IMPR)=7.771 E(VDW )=14.147 E(ELEC)=42.247 | | E(HARM)=0.000 E(CDIH)=4.963 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 550 steps ----------------------------- | E(kin)+E(total)=-794.801 E(kin)=6990.976 temperature=501.464 | | Etotal =-7785.776 grad(E)=36.010 E(BOND)=2293.191 E(ANGL)=1980.371 | | E(DIHE)=1606.582 E(IMPR)=232.109 E(VDW )=430.637 E(ELEC)=-14384.533 | | E(HARM)=0.000 E(CDIH)=17.476 E(NCS )=0.000 E(NOE )=38.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=519.288 E(kin)=55.166 temperature=3.957 | | Etotal =510.560 grad(E)=0.704 E(BOND)=86.811 E(ANGL)=51.028 | | E(DIHE)=88.297 E(IMPR)=25.458 E(VDW )=82.918 E(ELEC)=360.255 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=7.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1584.275 E(kin)=6942.129 temperature=497.960 | | Etotal =-8526.404 grad(E)=35.672 E(BOND)=2211.891 E(ANGL)=1964.736 | | E(DIHE)=1544.715 E(IMPR)=240.051 E(VDW )=314.944 E(ELEC)=-14866.472 | | E(HARM)=0.000 E(CDIH)=24.283 E(NCS )=0.000 E(NOE )=39.448 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1518.869 E(kin)=6991.914 temperature=501.531 | | Etotal =-8510.783 grad(E)=35.112 E(BOND)=2188.255 E(ANGL)=1929.965 | | E(DIHE)=1540.523 E(IMPR)=245.695 E(VDW )=298.051 E(ELEC)=-14766.218 | | E(HARM)=0.000 E(CDIH)=21.010 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)=57.682 E(kin)=46.533 temperature=3.338 | | Etotal =69.127 grad(E)=0.394 E(BOND)=48.516 E(ANGL)=35.049 | | E(DIHE)=6.716 E(IMPR)=6.526 E(VDW )=24.364 E(ELEC)=69.841 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=5.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-855.140 E(kin)=6991.054 temperature=501.469 | | Etotal =-7846.194 grad(E)=35.935 E(BOND)=2284.446 E(ANGL)=1976.170 | | E(DIHE)=1601.077 E(IMPR)=233.241 E(VDW )=419.588 E(ELEC)=-14416.340 | | E(HARM)=0.000 E(CDIH)=17.771 E(NCS )=0.000 E(NOE )=37.852 | | 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 600 steps ----------------------- | E(kin)+E(total)=536.204 E(kin)=54.499 temperature=3.909 | | Etotal =528.677 grad(E)=0.727 E(BOND)=89.137 E(ANGL)=51.801 | | E(DIHE)=86.508 E(IMPR)=24.733 E(VDW )=87.720 E(ELEC)=361.253 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=7.097 | | 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 534932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1685.287 E(kin)=6942.191 temperature=497.964 | | Etotal =-8627.478 grad(E)=35.256 E(BOND)=2147.458 E(ANGL)=1927.465 | | E(DIHE)=1526.019 E(IMPR)=265.744 E(VDW )=391.286 E(ELEC)=-14967.414 | | E(HARM)=0.000 E(CDIH)=25.578 E(NCS )=0.000 E(NOE )=56.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1644.831 E(kin)=6983.058 temperature=500.896 | | Etotal =-8627.889 grad(E)=34.949 E(BOND)=2173.623 E(ANGL)=1925.868 | | E(DIHE)=1536.930 E(IMPR)=254.148 E(VDW )=343.102 E(ELEC)=-14921.557 | | E(HARM)=0.000 E(CDIH)=17.961 E(NCS )=0.000 E(NOE )=42.036 | | 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)=22.208 E(kin)=48.133 temperature=3.453 | | Etotal =51.904 grad(E)=0.410 E(BOND)=48.170 E(ANGL)=45.577 | | E(DIHE)=11.736 E(IMPR)=10.219 E(VDW )=13.475 E(ELEC)=44.200 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=4.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-915.885 E(kin)=6990.439 temperature=501.425 | | Etotal =-7906.324 grad(E)=35.859 E(BOND)=2275.922 E(ANGL)=1972.301 | | E(DIHE)=1596.143 E(IMPR)=234.849 E(VDW )=413.705 E(ELEC)=-14455.203 | | E(HARM)=0.000 E(CDIH)=17.785 E(NCS )=0.000 E(NOE )=38.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=556.521 E(kin)=54.078 temperature=3.879 | | Etotal =549.177 grad(E)=0.755 E(BOND)=91.569 E(ANGL)=53.070 | | E(DIHE)=84.916 E(IMPR)=24.571 E(VDW )=86.788 E(ELEC)=372.477 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=7.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1732.084 E(kin)=7010.669 temperature=502.876 | | Etotal =-8742.752 grad(E)=34.581 E(BOND)=2083.641 E(ANGL)=1978.429 | | E(DIHE)=1500.454 E(IMPR)=267.386 E(VDW )=465.096 E(ELEC)=-15077.106 | | E(HARM)=0.000 E(CDIH)=12.771 E(NCS )=0.000 E(NOE )=26.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1711.065 E(kin)=6976.270 temperature=500.409 | | Etotal =-8687.335 grad(E)=34.885 E(BOND)=2159.057 E(ANGL)=1932.837 | | E(DIHE)=1513.758 E(IMPR)=261.383 E(VDW )=434.945 E(ELEC)=-15047.200 | | E(HARM)=0.000 E(CDIH)=19.298 E(NCS )=0.000 E(NOE )=38.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.081 E(kin)=30.308 temperature=2.174 | | Etotal =35.791 grad(E)=0.253 E(BOND)=43.501 E(ANGL)=39.930 | | E(DIHE)=7.398 E(IMPR)=10.277 E(VDW )=29.976 E(ELEC)=42.659 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=10.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-972.684 E(kin)=6989.427 temperature=501.353 | | Etotal =-7962.111 grad(E)=35.790 E(BOND)=2267.574 E(ANGL)=1969.482 | | E(DIHE)=1590.258 E(IMPR)=236.744 E(VDW )=415.222 E(ELEC)=-14497.488 | | E(HARM)=0.000 E(CDIH)=17.893 E(NCS )=0.000 E(NOE )=38.203 | | 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 700 steps ----------------------- | E(kin)+E(total)=574.072 E(kin)=52.863 temperature=3.792 | | Etotal =566.217 grad(E)=0.773 E(BOND)=93.952 E(ANGL)=53.220 | | E(DIHE)=84.557 E(IMPR)=24.797 E(VDW )=84.192 E(ELEC)=390.133 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=7.280 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 548615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1871.105 E(kin)=7008.461 temperature=502.718 | | Etotal =-8879.567 grad(E)=34.534 E(BOND)=2126.927 E(ANGL)=1981.937 | | E(DIHE)=1502.372 E(IMPR)=241.445 E(VDW )=257.139 E(ELEC)=-15034.241 | | E(HARM)=0.000 E(CDIH)=13.829 E(NCS )=0.000 E(NOE )=31.025 | | 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)=-1821.584 E(kin)=6987.939 temperature=501.246 | | Etotal =-8809.523 grad(E)=34.734 E(BOND)=2151.709 E(ANGL)=1966.311 | | E(DIHE)=1519.010 E(IMPR)=248.355 E(VDW )=347.002 E(ELEC)=-15096.357 | | E(HARM)=0.000 E(CDIH)=23.543 E(NCS )=0.000 E(NOE )=30.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.480 E(kin)=37.281 temperature=2.674 | | Etotal =52.056 grad(E)=0.252 E(BOND)=52.373 E(ANGL)=23.204 | | E(DIHE)=11.454 E(IMPR)=7.750 E(VDW )=64.927 E(ELEC)=60.745 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=5.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1029.277 E(kin)=6989.328 temperature=501.346 | | Etotal =-8018.605 grad(E)=35.719 E(BOND)=2259.850 E(ANGL)=1969.271 | | E(DIHE)=1585.508 E(IMPR)=237.518 E(VDW )=410.674 E(ELEC)=-14537.413 | | E(HARM)=0.000 E(CDIH)=18.270 E(NCS )=0.000 E(NOE )=37.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=593.772 E(kin)=51.971 temperature=3.728 | | Etotal =586.593 grad(E)=0.794 E(BOND)=96.211 E(ANGL)=51.770 | | E(DIHE)=83.653 E(IMPR)=24.213 E(VDW )=84.773 E(ELEC)=405.732 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=7.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1776.816 E(kin)=6961.008 temperature=499.314 | | Etotal =-8737.823 grad(E)=34.882 E(BOND)=2138.470 E(ANGL)=1989.518 | | E(DIHE)=1496.131 E(IMPR)=230.058 E(VDW )=310.904 E(ELEC)=-14947.646 | | E(HARM)=0.000 E(CDIH)=16.242 E(NCS )=0.000 E(NOE )=28.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1856.609 E(kin)=6958.340 temperature=499.123 | | Etotal =-8814.949 grad(E)=34.730 E(BOND)=2149.830 E(ANGL)=1963.950 | | E(DIHE)=1503.567 E(IMPR)=239.615 E(VDW )=311.950 E(ELEC)=-15039.455 | | E(HARM)=0.000 E(CDIH)=19.735 E(NCS )=0.000 E(NOE )=35.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.669 E(kin)=35.068 temperature=2.515 | | Etotal =67.352 grad(E)=0.198 E(BOND)=41.839 E(ANGL)=21.592 | | E(DIHE)=6.436 E(IMPR)=9.795 E(VDW )=24.092 E(ELEC)=56.560 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=3.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1080.985 E(kin)=6987.391 temperature=501.207 | | Etotal =-8068.376 grad(E)=35.657 E(BOND)=2252.974 E(ANGL)=1968.938 | | E(DIHE)=1580.387 E(IMPR)=237.649 E(VDW )=404.504 E(ELEC)=-14568.790 | | E(HARM)=0.000 E(CDIH)=18.361 E(NCS )=0.000 E(NOE )=37.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=608.946 E(kin)=51.626 temperature=3.703 | | Etotal =600.023 grad(E)=0.807 E(BOND)=97.451 E(ANGL)=50.432 | | E(DIHE)=83.405 E(IMPR)=23.577 E(VDW )=85.701 E(ELEC)=411.459 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=7.266 | | 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 559031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1826.291 E(kin)=6997.541 temperature=501.935 | | Etotal =-8823.833 grad(E)=34.583 E(BOND)=2120.105 E(ANGL)=1972.605 | | E(DIHE)=1487.568 E(IMPR)=221.752 E(VDW )=233.887 E(ELEC)=-14907.668 | | E(HARM)=0.000 E(CDIH)=13.425 E(NCS )=0.000 E(NOE )=34.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1770.265 E(kin)=6976.810 temperature=500.448 | | Etotal =-8747.075 grad(E)=34.842 E(BOND)=2162.557 E(ANGL)=1957.881 | | E(DIHE)=1504.604 E(IMPR)=246.787 E(VDW )=316.549 E(ELEC)=-14993.297 | | E(HARM)=0.000 E(CDIH)=21.394 E(NCS )=0.000 E(NOE )=36.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.944 E(kin)=38.905 temperature=2.791 | | Etotal =48.682 grad(E)=0.158 E(BOND)=42.464 E(ANGL)=26.802 | | E(DIHE)=14.019 E(IMPR)=11.212 E(VDW )=48.323 E(ELEC)=50.357 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=5.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1121.531 E(kin)=6986.769 temperature=501.162 | | Etotal =-8108.300 grad(E)=35.609 E(BOND)=2247.655 E(ANGL)=1968.288 | | E(DIHE)=1575.929 E(IMPR)=238.187 E(VDW )=399.330 E(ELEC)=-14593.761 | | E(HARM)=0.000 E(CDIH)=18.540 E(NCS )=0.000 E(NOE )=37.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=612.663 E(kin)=51.027 temperature=3.660 | | Etotal =603.731 grad(E)=0.807 E(BOND)=97.451 E(ANGL)=49.425 | | E(DIHE)=82.926 E(IMPR)=23.134 E(VDW )=86.477 E(ELEC)=411.662 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=7.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1856.486 E(kin)=7027.867 temperature=504.110 | | Etotal =-8884.353 grad(E)=34.683 E(BOND)=2091.965 E(ANGL)=1903.224 | | E(DIHE)=1497.276 E(IMPR)=233.361 E(VDW )=303.111 E(ELEC)=-14971.552 | | E(HARM)=0.000 E(CDIH)=22.962 E(NCS )=0.000 E(NOE )=35.300 | | 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)=-1812.984 E(kin)=6976.179 temperature=500.402 | | Etotal =-8789.163 grad(E)=34.790 E(BOND)=2153.228 E(ANGL)=1950.118 | | E(DIHE)=1504.941 E(IMPR)=231.176 E(VDW )=304.476 E(ELEC)=-14988.077 | | E(HARM)=0.000 E(CDIH)=20.124 E(NCS )=0.000 E(NOE )=34.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.534 E(kin)=31.940 temperature=2.291 | | Etotal =42.424 grad(E)=0.212 E(BOND)=45.270 E(ANGL)=29.968 | | E(DIHE)=7.383 E(IMPR)=4.513 E(VDW )=17.953 E(ELEC)=42.102 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=6.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1159.945 E(kin)=6986.180 temperature=501.120 | | Etotal =-8146.125 grad(E)=35.564 E(BOND)=2242.409 E(ANGL)=1967.278 | | E(DIHE)=1571.985 E(IMPR)=237.797 E(VDW )=394.060 E(ELEC)=-14615.668 | | E(HARM)=0.000 E(CDIH)=18.628 E(NCS )=0.000 E(NOE )=37.384 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=616.130 E(kin)=50.216 temperature=3.602 | | Etotal =607.177 grad(E)=0.808 E(BOND)=97.728 E(ANGL)=48.727 | | E(DIHE)=82.232 E(IMPR)=22.565 E(VDW )=86.906 E(ELEC)=410.253 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=7.173 | | 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 564481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1854.813 E(kin)=6945.848 temperature=498.227 | | Etotal =-8800.661 grad(E)=34.951 E(BOND)=2087.125 E(ANGL)=1926.272 | | E(DIHE)=1504.813 E(IMPR)=243.510 E(VDW )=288.106 E(ELEC)=-14895.222 | | E(HARM)=0.000 E(CDIH)=18.224 E(NCS )=0.000 E(NOE )=26.512 | | 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)=-1863.070 E(kin)=6968.573 temperature=499.857 | | Etotal =-8831.643 grad(E)=34.687 E(BOND)=2142.999 E(ANGL)=1943.868 | | E(DIHE)=1504.001 E(IMPR)=238.308 E(VDW )=289.386 E(ELEC)=-14999.277 | | E(HARM)=0.000 E(CDIH)=19.029 E(NCS )=0.000 E(NOE )=30.045 | | 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)=12.915 E(kin)=33.890 temperature=2.431 | | Etotal =34.643 grad(E)=0.243 E(BOND)=47.026 E(ANGL)=31.965 | | E(DIHE)=10.583 E(IMPR)=5.940 E(VDW )=15.207 E(ELEC)=42.254 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=4.394 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1196.952 E(kin)=6985.253 temperature=501.053 | | Etotal =-8182.205 grad(E)=35.518 E(BOND)=2237.177 E(ANGL)=1966.046 | | E(DIHE)=1568.407 E(IMPR)=237.824 E(VDW )=388.551 E(ELEC)=-14635.858 | | E(HARM)=0.000 E(CDIH)=18.649 E(NCS )=0.000 E(NOE )=36.998 | | 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 950 steps ----------------------- | E(kin)+E(total)=619.916 E(kin)=49.647 temperature=3.561 | | Etotal =610.537 grad(E)=0.812 E(BOND)=98.272 E(ANGL)=48.275 | | E(DIHE)=81.502 E(IMPR)=22.006 E(VDW )=87.828 E(ELEC)=408.510 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=7.242 | | 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 565661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1763.272 E(kin)=7019.919 temperature=503.540 | | Etotal =-8783.192 grad(E)=34.886 E(BOND)=2143.302 E(ANGL)=1906.626 | | E(DIHE)=1544.939 E(IMPR)=240.673 E(VDW )=265.083 E(ELEC)=-14946.636 | | E(HARM)=0.000 E(CDIH)=28.250 E(NCS )=0.000 E(NOE )=34.570 | | 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)=-1771.429 E(kin)=6961.289 temperature=499.334 | | Etotal =-8732.718 grad(E)=34.834 E(BOND)=2146.607 E(ANGL)=1933.054 | | E(DIHE)=1524.643 E(IMPR)=234.910 E(VDW )=268.873 E(ELEC)=-14900.121 | | E(HARM)=0.000 E(CDIH)=24.611 E(NCS )=0.000 E(NOE )=34.705 | | 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)=33.861 E(kin)=47.842 temperature=3.432 | | Etotal =45.865 grad(E)=0.244 E(BOND)=49.061 E(ANGL)=41.497 | | E(DIHE)=11.394 E(IMPR)=6.363 E(VDW )=9.051 E(ELEC)=44.334 | | E(HARM)=0.000 E(CDIH)=6.511 E(NCS )=0.000 E(NOE )=3.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1225.676 E(kin)=6984.055 temperature=500.967 | | Etotal =-8209.731 grad(E)=35.484 E(BOND)=2232.648 E(ANGL)=1964.397 | | E(DIHE)=1566.219 E(IMPR)=237.679 E(VDW )=382.567 E(ELEC)=-14649.071 | | E(HARM)=0.000 E(CDIH)=18.947 E(NCS )=0.000 E(NOE )=36.883 | | 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 1000 steps ----------------------- | E(kin)+E(total)=617.102 E(kin)=49.833 temperature=3.575 | | Etotal =607.140 grad(E)=0.807 E(BOND)=98.410 E(ANGL)=48.495 | | E(DIHE)=80.050 E(IMPR)=21.505 E(VDW )=89.512 E(ELEC)=402.432 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=7.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1831.450 E(kin)=6986.241 temperature=501.124 | | Etotal =-8817.691 grad(E)=34.795 E(BOND)=2136.171 E(ANGL)=1949.654 | | E(DIHE)=1518.248 E(IMPR)=238.999 E(VDW )=326.509 E(ELEC)=-15043.099 | | E(HARM)=0.000 E(CDIH)=16.459 E(NCS )=0.000 E(NOE )=39.369 | | 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)=-1782.792 E(kin)=6977.710 temperature=500.512 | | Etotal =-8760.502 grad(E)=34.819 E(BOND)=2145.846 E(ANGL)=1953.286 | | E(DIHE)=1516.959 E(IMPR)=244.274 E(VDW )=269.482 E(ELEC)=-14949.837 | | E(HARM)=0.000 E(CDIH)=21.783 E(NCS )=0.000 E(NOE )=37.705 | | 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)=37.254 E(kin)=43.234 temperature=3.101 | | Etotal =56.948 grad(E)=0.240 E(BOND)=53.871 E(ANGL)=24.848 | | E(DIHE)=10.493 E(IMPR)=7.992 E(VDW )=30.015 E(ELEC)=54.138 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=6.439 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1252.205 E(kin)=6983.753 temperature=500.946 | | Etotal =-8235.958 grad(E)=35.452 E(BOND)=2228.515 E(ANGL)=1963.868 | | E(DIHE)=1563.873 E(IMPR)=237.993 E(VDW )=377.182 E(ELEC)=-14663.393 | | E(HARM)=0.000 E(CDIH)=19.082 E(NCS )=0.000 E(NOE )=36.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=613.859 E(kin)=49.557 temperature=3.555 | | Etotal =604.133 grad(E)=0.802 E(BOND)=98.505 E(ANGL)=47.694 | | E(DIHE)=78.855 E(IMPR)=21.106 E(VDW )=90.850 E(ELEC)=398.098 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=7.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1637.541 E(kin)=6964.677 temperature=499.577 | | Etotal =-8602.219 grad(E)=35.097 E(BOND)=2230.045 E(ANGL)=1914.963 | | E(DIHE)=1529.008 E(IMPR)=233.221 E(VDW )=255.718 E(ELEC)=-14824.349 | | E(HARM)=0.000 E(CDIH)=23.042 E(NCS )=0.000 E(NOE )=36.132 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1716.391 E(kin)=6945.861 temperature=498.228 | | Etotal =-8662.253 grad(E)=34.952 E(BOND)=2153.526 E(ANGL)=2010.284 | | E(DIHE)=1532.225 E(IMPR)=243.159 E(VDW )=260.454 E(ELEC)=-14914.557 | | E(HARM)=0.000 E(CDIH)=18.526 E(NCS )=0.000 E(NOE )=34.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.311 E(kin)=35.854 temperature=2.572 | | Etotal =61.332 grad(E)=0.232 E(BOND)=50.775 E(ANGL)=36.292 | | E(DIHE)=9.958 E(IMPR)=4.120 E(VDW )=43.386 E(ELEC)=94.662 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=3.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1273.304 E(kin)=6982.031 temperature=500.822 | | Etotal =-8255.335 grad(E)=35.429 E(BOND)=2225.106 E(ANGL)=1965.977 | | E(DIHE)=1562.435 E(IMPR)=238.228 E(VDW )=371.876 E(ELEC)=-14674.810 | | E(HARM)=0.000 E(CDIH)=19.057 E(NCS )=0.000 E(NOE )=36.795 | | 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 1100 steps ----------------------- | E(kin)+E(total)=607.630 E(kin)=49.649 temperature=3.561 | | Etotal =597.029 grad(E)=0.792 E(BOND)=98.098 E(ANGL)=48.215 | | E(DIHE)=77.353 E(IMPR)=20.667 E(VDW )=92.495 E(ELEC)=392.966 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=6.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1635.534 E(kin)=6970.005 temperature=499.959 | | Etotal =-8605.538 grad(E)=35.244 E(BOND)=2230.316 E(ANGL)=2011.713 | | E(DIHE)=1514.213 E(IMPR)=220.827 E(VDW )=144.820 E(ELEC)=-14796.033 | | E(HARM)=0.000 E(CDIH)=23.036 E(NCS )=0.000 E(NOE )=45.569 | | 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)=-1585.067 E(kin)=6971.733 temperature=500.083 | | Etotal =-8556.800 grad(E)=35.065 E(BOND)=2162.071 E(ANGL)=1997.697 | | E(DIHE)=1518.868 E(IMPR)=228.551 E(VDW )=196.146 E(ELEC)=-14721.406 | | E(HARM)=0.000 E(CDIH)=20.809 E(NCS )=0.000 E(NOE )=40.464 | | 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)=35.325 E(kin)=55.797 temperature=4.002 | | Etotal =60.916 grad(E)=0.218 E(BOND)=39.308 E(ANGL)=36.601 | | E(DIHE)=4.270 E(IMPR)=9.828 E(VDW )=43.218 E(ELEC)=51.126 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=4.252 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1286.859 E(kin)=6981.583 temperature=500.790 | | Etotal =-8268.442 grad(E)=35.413 E(BOND)=2222.366 E(ANGL)=1967.357 | | E(DIHE)=1560.541 E(IMPR)=237.807 E(VDW )=364.236 E(ELEC)=-14676.836 | | E(HARM)=0.000 E(CDIH)=19.133 E(NCS )=0.000 E(NOE )=36.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=597.711 E(kin)=49.976 temperature=3.585 | | Etotal =587.270 grad(E)=0.780 E(BOND)=97.146 E(ANGL)=48.205 | | E(DIHE)=76.177 E(IMPR)=20.412 E(VDW )=97.718 E(ELEC)=384.594 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=6.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1652.316 E(kin)=6905.085 temperature=495.303 | | Etotal =-8557.402 grad(E)=34.888 E(BOND)=2196.993 E(ANGL)=2027.642 | | E(DIHE)=1514.022 E(IMPR)=237.288 E(VDW )=152.462 E(ELEC)=-14734.026 | | E(HARM)=0.000 E(CDIH)=20.302 E(NCS )=0.000 E(NOE )=27.916 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1593.749 E(kin)=6969.949 temperature=499.955 | | Etotal =-8563.698 grad(E)=35.030 E(BOND)=2155.319 E(ANGL)=2006.137 | | E(DIHE)=1509.457 E(IMPR)=230.469 E(VDW )=172.138 E(ELEC)=-14694.696 | | E(HARM)=0.000 E(CDIH)=18.390 E(NCS )=0.000 E(NOE )=39.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.566 E(kin)=58.711 temperature=4.211 | | Etotal =69.112 grad(E)=0.212 E(BOND)=43.726 E(ANGL)=45.423 | | E(DIHE)=5.600 E(IMPR)=7.140 E(VDW )=17.443 E(ELEC)=45.641 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=5.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1299.646 E(kin)=6981.098 temperature=500.755 | | Etotal =-8280.745 grad(E)=35.397 E(BOND)=2219.572 E(ANGL)=1968.972 | | E(DIHE)=1558.412 E(IMPR)=237.501 E(VDW )=356.232 E(ELEC)=-14677.580 | | E(HARM)=0.000 E(CDIH)=19.102 E(NCS )=0.000 E(NOE )=37.044 | | 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 1200 steps ----------------------- | E(kin)+E(total)=588.411 E(kin)=50.424 temperature=3.617 | | Etotal =578.097 grad(E)=0.768 E(BOND)=96.453 E(ANGL)=48.712 | | E(DIHE)=75.278 E(IMPR)=20.089 E(VDW )=103.137 E(ELEC)=376.629 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=6.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1716.705 E(kin)=6966.220 temperature=499.688 | | Etotal =-8682.925 grad(E)=34.536 E(BOND)=2207.166 E(ANGL)=1973.940 | | E(DIHE)=1506.662 E(IMPR)=251.363 E(VDW )=258.189 E(ELEC)=-14944.604 | | E(HARM)=0.000 E(CDIH)=23.754 E(NCS )=0.000 E(NOE )=40.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1684.455 E(kin)=6979.701 temperature=500.655 | | Etotal =-8664.157 grad(E)=34.849 E(BOND)=2140.838 E(ANGL)=1997.526 | | E(DIHE)=1500.800 E(IMPR)=234.806 E(VDW )=160.977 E(ELEC)=-14760.283 | | E(HARM)=0.000 E(CDIH)=21.977 E(NCS )=0.000 E(NOE )=39.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.411 E(kin)=37.581 temperature=2.696 | | Etotal =46.014 grad(E)=0.228 E(BOND)=47.575 E(ANGL)=25.033 | | E(DIHE)=8.347 E(IMPR)=10.858 E(VDW )=32.783 E(ELEC)=68.693 | | E(HARM)=0.000 E(CDIH)=6.385 E(NCS )=0.000 E(NOE )=4.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1315.039 E(kin)=6981.042 temperature=500.751 | | Etotal =-8296.081 grad(E)=35.375 E(BOND)=2216.423 E(ANGL)=1970.114 | | E(DIHE)=1556.108 E(IMPR)=237.393 E(VDW )=348.422 E(ELEC)=-14680.888 | | E(HARM)=0.000 E(CDIH)=19.217 E(NCS )=0.000 E(NOE )=37.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=581.472 E(kin)=49.974 temperature=3.585 | | Etotal =571.453 grad(E)=0.762 E(BOND)=96.227 E(ANGL)=48.315 | | E(DIHE)=74.634 E(IMPR)=19.810 E(VDW )=108.253 E(ELEC)=369.630 | | E(HARM)=0.000 E(CDIH)=5.596 E(NCS )=0.000 E(NOE )=6.809 | | 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 564611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1794.085 E(kin)=6958.012 temperature=499.099 | | Etotal =-8752.097 grad(E)=34.819 E(BOND)=2184.013 E(ANGL)=1943.087 | | E(DIHE)=1507.846 E(IMPR)=219.356 E(VDW )=192.699 E(ELEC)=-14850.403 | | E(HARM)=0.000 E(CDIH)=23.423 E(NCS )=0.000 E(NOE )=27.882 | | 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)=-1764.820 E(kin)=6980.796 temperature=500.734 | | Etotal =-8745.616 grad(E)=34.770 E(BOND)=2150.435 E(ANGL)=1993.298 | | E(DIHE)=1508.456 E(IMPR)=237.334 E(VDW )=207.144 E(ELEC)=-14896.331 | | E(HARM)=0.000 E(CDIH)=19.805 E(NCS )=0.000 E(NOE )=34.242 | | 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)=35.336 E(kin)=41.897 temperature=3.005 | | Etotal =48.235 grad(E)=0.224 E(BOND)=46.108 E(ANGL)=37.195 | | E(DIHE)=7.109 E(IMPR)=11.775 E(VDW )=29.008 E(ELEC)=45.019 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=6.923 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1332.338 E(kin)=6981.033 temperature=500.751 | | Etotal =-8313.371 grad(E)=35.352 E(BOND)=2213.885 E(ANGL)=1971.006 | | E(DIHE)=1554.275 E(IMPR)=237.391 E(VDW )=342.988 E(ELEC)=-14689.174 | | E(HARM)=0.000 E(CDIH)=19.240 E(NCS )=0.000 E(NOE )=37.019 | | 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 1300 steps ----------------------- | E(kin)+E(total)=576.745 E(kin)=49.688 temperature=3.564 | | Etotal =567.064 grad(E)=0.757 E(BOND)=95.637 E(ANGL)=48.142 | | E(DIHE)=73.770 E(IMPR)=19.562 E(VDW )=109.720 E(ELEC)=364.919 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=6.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1687.053 E(kin)=6962.770 temperature=499.441 | | Etotal =-8649.823 grad(E)=34.952 E(BOND)=2165.349 E(ANGL)=1982.534 | | E(DIHE)=1516.495 E(IMPR)=250.614 E(VDW )=302.256 E(ELEC)=-14919.882 | | E(HARM)=0.000 E(CDIH)=15.790 E(NCS )=0.000 E(NOE )=37.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1777.318 E(kin)=6957.765 temperature=499.082 | | Etotal =-8735.083 grad(E)=34.814 E(BOND)=2146.591 E(ANGL)=1956.860 | | E(DIHE)=1500.704 E(IMPR)=237.333 E(VDW )=183.315 E(ELEC)=-14812.700 | | E(HARM)=0.000 E(CDIH)=17.393 E(NCS )=0.000 E(NOE )=35.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.695 E(kin)=36.373 temperature=2.609 | | Etotal =56.191 grad(E)=0.247 E(BOND)=40.074 E(ANGL)=19.519 | | E(DIHE)=12.013 E(IMPR)=11.988 E(VDW )=50.906 E(ELEC)=41.187 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=5.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1348.819 E(kin)=6980.171 temperature=500.689 | | Etotal =-8328.990 grad(E)=35.332 E(BOND)=2211.392 E(ANGL)=1970.482 | | E(DIHE)=1552.291 E(IMPR)=237.389 E(VDW )=337.074 E(ELEC)=-14693.749 | | E(HARM)=0.000 E(CDIH)=19.171 E(NCS )=0.000 E(NOE )=36.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=572.205 E(kin)=49.455 temperature=3.547 | | Etotal =562.238 grad(E)=0.752 E(BOND)=95.019 E(ANGL)=47.467 | | E(DIHE)=73.131 E(IMPR)=19.334 E(VDW )=112.240 E(ELEC)=358.944 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=6.793 | | 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 562253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1823.080 E(kin)=7045.930 temperature=505.406 | | Etotal =-8869.010 grad(E)=34.105 E(BOND)=2124.266 E(ANGL)=1907.939 | | E(DIHE)=1522.154 E(IMPR)=221.798 E(VDW )=292.537 E(ELEC)=-14983.397 | | E(HARM)=0.000 E(CDIH)=21.565 E(NCS )=0.000 E(NOE )=24.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1758.097 E(kin)=6988.113 temperature=501.258 | | Etotal =-8746.210 grad(E)=34.818 E(BOND)=2151.671 E(ANGL)=1984.768 | | E(DIHE)=1508.678 E(IMPR)=240.263 E(VDW )=264.327 E(ELEC)=-14946.599 | | E(HARM)=0.000 E(CDIH)=17.995 E(NCS )=0.000 E(NOE )=32.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.794 E(kin)=45.816 temperature=3.286 | | Etotal =74.351 grad(E)=0.266 E(BOND)=35.720 E(ANGL)=31.604 | | E(DIHE)=8.971 E(IMPR)=8.846 E(VDW )=29.971 E(ELEC)=51.432 | | E(HARM)=0.000 E(CDIH)=5.710 E(NCS )=0.000 E(NOE )=6.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1363.436 E(kin)=6980.455 temperature=500.709 | | Etotal =-8343.891 grad(E)=35.314 E(BOND)=2209.259 E(ANGL)=1970.992 | | E(DIHE)=1550.733 E(IMPR)=237.491 E(VDW )=334.476 E(ELEC)=-14702.780 | | E(HARM)=0.000 E(CDIH)=19.129 E(NCS )=0.000 E(NOE )=36.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=567.129 E(kin)=49.351 temperature=3.540 | | Etotal =557.686 grad(E)=0.746 E(BOND)=94.205 E(ANGL)=47.067 | | E(DIHE)=72.288 E(IMPR)=19.067 E(VDW )=111.186 E(ELEC)=355.719 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=6.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1626.431 E(kin)=6998.768 temperature=502.023 | | Etotal =-8625.199 grad(E)=34.789 E(BOND)=2168.219 E(ANGL)=1930.562 | | E(DIHE)=1537.375 E(IMPR)=233.190 E(VDW )=177.782 E(ELEC)=-14715.997 | | E(HARM)=0.000 E(CDIH)=16.926 E(NCS )=0.000 E(NOE )=26.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1732.561 E(kin)=6946.314 temperature=498.260 | | Etotal =-8678.875 grad(E)=34.876 E(BOND)=2153.034 E(ANGL)=1977.169 | | E(DIHE)=1529.905 E(IMPR)=230.457 E(VDW )=246.768 E(ELEC)=-14866.872 | | E(HARM)=0.000 E(CDIH)=17.074 E(NCS )=0.000 E(NOE )=33.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.860 E(kin)=35.795 temperature=2.568 | | Etotal =77.433 grad(E)=0.279 E(BOND)=35.795 E(ANGL)=27.948 | | E(DIHE)=11.808 E(IMPR)=5.491 E(VDW )=27.160 E(ELEC)=96.360 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=9.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1376.164 E(kin)=6979.277 temperature=500.625 | | Etotal =-8355.442 grad(E)=35.299 E(BOND)=2207.321 E(ANGL)=1971.205 | | E(DIHE)=1550.015 E(IMPR)=237.249 E(VDW )=331.451 E(ELEC)=-14708.438 | | E(HARM)=0.000 E(CDIH)=19.058 E(NCS )=0.000 E(NOE )=36.696 | | 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 1450 steps ----------------------- | E(kin)+E(total)=561.466 E(kin)=49.341 temperature=3.539 | | Etotal =551.572 grad(E)=0.739 E(BOND)=93.370 E(ANGL)=46.552 | | E(DIHE)=71.166 E(IMPR)=18.807 E(VDW )=110.533 E(ELEC)=351.268 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=6.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1654.862 E(kin)=6974.186 temperature=500.259 | | Etotal =-8629.049 grad(E)=35.033 E(BOND)=2185.021 E(ANGL)=2019.107 | | E(DIHE)=1501.440 E(IMPR)=233.803 E(VDW )=276.844 E(ELEC)=-14891.296 | | E(HARM)=0.000 E(CDIH)=13.298 E(NCS )=0.000 E(NOE )=32.734 | | 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)=-1644.373 E(kin)=6973.680 temperature=500.223 | | Etotal =-8618.054 grad(E)=34.984 E(BOND)=2156.401 E(ANGL)=1998.232 | | E(DIHE)=1514.180 E(IMPR)=247.958 E(VDW )=170.259 E(ELEC)=-14752.597 | | E(HARM)=0.000 E(CDIH)=19.082 E(NCS )=0.000 E(NOE )=28.431 | | 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)=17.180 E(kin)=37.176 temperature=2.667 | | Etotal =39.162 grad(E)=0.273 E(BOND)=33.184 E(ANGL)=31.586 | | E(DIHE)=9.887 E(IMPR)=8.588 E(VDW )=52.673 E(ELEC)=65.701 | | E(HARM)=0.000 E(CDIH)=4.540 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 1500 steps ----------------------------- | E(kin)+E(total)=-1385.105 E(kin)=6979.091 temperature=500.611 | | Etotal =-8364.196 grad(E)=35.288 E(BOND)=2205.623 E(ANGL)=1972.106 | | E(DIHE)=1548.820 E(IMPR)=237.606 E(VDW )=326.078 E(ELEC)=-14709.910 | | E(HARM)=0.000 E(CDIH)=19.059 E(NCS )=0.000 E(NOE )=36.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=554.133 E(kin)=48.995 temperature=3.514 | | Etotal =544.393 grad(E)=0.731 E(BOND)=92.453 E(ANGL)=46.386 | | E(DIHE)=70.288 E(IMPR)=18.656 E(VDW )=112.872 E(ELEC)=345.663 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=7.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1751.369 E(kin)=6966.312 temperature=499.695 | | Etotal =-8717.680 grad(E)=34.883 E(BOND)=2142.718 E(ANGL)=1978.186 | | E(DIHE)=1501.019 E(IMPR)=253.534 E(VDW )=283.341 E(ELEC)=-14929.224 | | E(HARM)=0.000 E(CDIH)=15.301 E(NCS )=0.000 E(NOE )=37.444 | | 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)=-1723.914 E(kin)=6982.351 temperature=500.845 | | Etotal =-8706.265 grad(E)=34.889 E(BOND)=2154.307 E(ANGL)=1991.018 | | E(DIHE)=1492.150 E(IMPR)=243.382 E(VDW )=267.780 E(ELEC)=-14908.578 | | E(HARM)=0.000 E(CDIH)=20.216 E(NCS )=0.000 E(NOE )=33.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.165 E(kin)=52.731 temperature=3.782 | | Etotal =61.357 grad(E)=0.223 E(BOND)=33.197 E(ANGL)=39.813 | | E(DIHE)=8.443 E(IMPR)=11.243 E(VDW )=22.391 E(ELEC)=43.083 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=4.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1396.034 E(kin)=6979.196 temperature=500.619 | | Etotal =-8375.230 grad(E)=35.275 E(BOND)=2203.968 E(ANGL)=1972.716 | | E(DIHE)=1546.992 E(IMPR)=237.792 E(VDW )=324.198 E(ELEC)=-14716.318 | | E(HARM)=0.000 E(CDIH)=19.097 E(NCS )=0.000 E(NOE )=36.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=548.465 E(kin)=49.123 temperature=3.524 | | Etotal =539.053 grad(E)=0.723 E(BOND)=91.595 E(ANGL)=46.309 | | E(DIHE)=69.882 E(IMPR)=18.492 E(VDW )=111.585 E(ELEC)=341.937 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=6.995 | | 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 557228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1744.793 E(kin)=6997.127 temperature=501.905 | | Etotal =-8741.919 grad(E)=34.799 E(BOND)=2139.397 E(ANGL)=1958.477 | | E(DIHE)=1513.491 E(IMPR)=218.790 E(VDW )=220.461 E(ELEC)=-14832.790 | | E(HARM)=0.000 E(CDIH)=13.585 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1758.031 E(kin)=6970.667 temperature=500.007 | | Etotal =-8728.698 grad(E)=34.812 E(BOND)=2138.069 E(ANGL)=1975.544 | | E(DIHE)=1511.915 E(IMPR)=237.135 E(VDW )=215.628 E(ELEC)=-14868.196 | | E(HARM)=0.000 E(CDIH)=19.975 E(NCS )=0.000 E(NOE )=41.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.301 E(kin)=28.720 temperature=2.060 | | Etotal =30.134 grad(E)=0.174 E(BOND)=32.112 E(ANGL)=27.011 | | E(DIHE)=11.262 E(IMPR)=9.878 E(VDW )=35.564 E(ELEC)=59.397 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=6.148 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1407.346 E(kin)=6978.930 temperature=500.600 | | Etotal =-8386.276 grad(E)=35.261 E(BOND)=2201.909 E(ANGL)=1972.805 | | E(DIHE)=1545.896 E(IMPR)=237.772 E(VDW )=320.805 E(ELEC)=-14721.065 | | E(HARM)=0.000 E(CDIH)=19.124 E(NCS )=0.000 E(NOE )=36.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=543.495 E(kin)=48.638 temperature=3.489 | | Etotal =534.143 grad(E)=0.717 E(BOND)=91.056 E(ANGL)=45.832 | | E(DIHE)=69.081 E(IMPR)=18.285 E(VDW )=111.618 E(ELEC)=337.751 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=7.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1691.615 E(kin)=7056.871 temperature=506.190 | | Etotal =-8748.486 grad(E)=34.697 E(BOND)=2101.113 E(ANGL)=1983.934 | | E(DIHE)=1488.887 E(IMPR)=238.502 E(VDW )=282.208 E(ELEC)=-14897.236 | | E(HARM)=0.000 E(CDIH)=12.554 E(NCS )=0.000 E(NOE )=41.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1723.274 E(kin)=6965.499 temperature=499.636 | | Etotal =-8688.773 grad(E)=34.832 E(BOND)=2156.225 E(ANGL)=2010.301 | | E(DIHE)=1502.782 E(IMPR)=222.151 E(VDW )=258.983 E(ELEC)=-14890.100 | | E(HARM)=0.000 E(CDIH)=16.901 E(NCS )=0.000 E(NOE )=33.984 | | 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)=33.811 E(kin)=38.858 temperature=2.787 | | Etotal =48.588 grad(E)=0.225 E(BOND)=43.374 E(ANGL)=27.383 | | E(DIHE)=8.756 E(IMPR)=8.168 E(VDW )=22.309 E(ELEC)=35.113 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=4.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1416.920 E(kin)=6978.523 temperature=500.570 | | Etotal =-8395.442 grad(E)=35.248 E(BOND)=2200.524 E(ANGL)=1973.941 | | E(DIHE)=1544.590 E(IMPR)=237.298 E(VDW )=318.932 E(ELEC)=-14726.187 | | E(HARM)=0.000 E(CDIH)=19.057 E(NCS )=0.000 E(NOE )=36.403 | | 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 1650 steps ----------------------- | E(kin)+E(total)=537.962 E(kin)=48.425 temperature=3.474 | | Etotal =528.605 grad(E)=0.711 E(BOND)=90.323 E(ANGL)=45.836 | | E(DIHE)=68.443 E(IMPR)=18.259 E(VDW )=110.492 E(ELEC)=333.910 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=6.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1761.135 E(kin)=6906.572 temperature=495.410 | | Etotal =-8667.707 grad(E)=35.143 E(BOND)=2130.988 E(ANGL)=2046.707 | | E(DIHE)=1485.103 E(IMPR)=234.086 E(VDW )=229.842 E(ELEC)=-14859.232 | | E(HARM)=0.000 E(CDIH)=28.172 E(NCS )=0.000 E(NOE )=36.628 | | 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)=-1743.710 E(kin)=6976.041 temperature=500.393 | | Etotal =-8719.751 grad(E)=34.895 E(BOND)=2148.488 E(ANGL)=2001.989 | | E(DIHE)=1486.855 E(IMPR)=229.272 E(VDW )=263.052 E(ELEC)=-14911.221 | | E(HARM)=0.000 E(CDIH)=22.426 E(NCS )=0.000 E(NOE )=39.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.360 E(kin)=45.646 temperature=3.274 | | Etotal =49.916 grad(E)=0.244 E(BOND)=34.708 E(ANGL)=32.348 | | E(DIHE)=6.874 E(IMPR)=6.948 E(VDW )=48.533 E(ELEC)=39.318 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=3.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1426.531 E(kin)=6978.450 temperature=500.565 | | Etotal =-8404.981 grad(E)=35.238 E(BOND)=2198.994 E(ANGL)=1974.766 | | E(DIHE)=1542.892 E(IMPR)=237.062 E(VDW )=317.288 E(ELEC)=-14731.629 | | E(HARM)=0.000 E(CDIH)=19.156 E(NCS )=0.000 E(NOE )=36.491 | | 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 1700 steps ----------------------- | E(kin)+E(total)=532.886 E(kin)=48.348 temperature=3.468 | | Etotal =523.718 grad(E)=0.704 E(BOND)=89.616 E(ANGL)=45.743 | | E(DIHE)=68.141 E(IMPR)=18.079 E(VDW )=109.580 E(ELEC)=330.513 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=6.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1782.779 E(kin)=6952.261 temperature=498.687 | | Etotal =-8735.041 grad(E)=35.186 E(BOND)=2151.027 E(ANGL)=1969.542 | | E(DIHE)=1498.200 E(IMPR)=222.579 E(VDW )=140.952 E(ELEC)=-14774.232 | | E(HARM)=0.000 E(CDIH)=21.349 E(NCS )=0.000 E(NOE )=35.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1731.144 E(kin)=6975.251 temperature=500.336 | | Etotal =-8706.395 grad(E)=34.933 E(BOND)=2155.391 E(ANGL)=2030.221 | | E(DIHE)=1499.709 E(IMPR)=228.746 E(VDW )=200.078 E(ELEC)=-14876.762 | | E(HARM)=0.000 E(CDIH)=21.514 E(NCS )=0.000 E(NOE )=34.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.916 E(kin)=44.463 temperature=3.189 | | Etotal =59.014 grad(E)=0.233 E(BOND)=40.319 E(ANGL)=25.444 | | E(DIHE)=11.402 E(IMPR)=6.309 E(VDW )=25.376 E(ELEC)=37.990 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=4.325 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1435.235 E(kin)=6978.358 temperature=500.559 | | Etotal =-8413.593 grad(E)=35.229 E(BOND)=2197.748 E(ANGL)=1976.350 | | E(DIHE)=1541.658 E(IMPR)=236.825 E(VDW )=313.939 E(ELEC)=-14735.776 | | E(HARM)=0.000 E(CDIH)=19.223 E(NCS )=0.000 E(NOE )=36.440 | | 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 1750 steps ----------------------- | E(kin)+E(total)=527.705 E(kin)=48.244 temperature=3.461 | | Etotal =518.715 grad(E)=0.697 E(BOND)=88.886 E(ANGL)=46.222 | | E(DIHE)=67.573 E(IMPR)=17.904 E(VDW )=109.838 E(ELEC)=326.717 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=6.850 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 553635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1655.842 E(kin)=6930.932 temperature=497.157 | | Etotal =-8586.774 grad(E)=35.283 E(BOND)=2165.003 E(ANGL)=1945.198 | | E(DIHE)=1502.440 E(IMPR)=239.324 E(VDW )=103.207 E(ELEC)=-14581.927 | | E(HARM)=0.000 E(CDIH)=18.217 E(NCS )=0.000 E(NOE )=21.765 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1692.449 E(kin)=6953.790 temperature=498.796 | | Etotal =-8646.239 grad(E)=35.027 E(BOND)=2158.010 E(ANGL)=1973.388 | | E(DIHE)=1486.024 E(IMPR)=222.093 E(VDW )=184.041 E(ELEC)=-14722.577 | | E(HARM)=0.000 E(CDIH)=19.723 E(NCS )=0.000 E(NOE )=33.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.379 E(kin)=39.457 temperature=2.830 | | Etotal =51.237 grad(E)=0.269 E(BOND)=44.180 E(ANGL)=42.077 | | E(DIHE)=10.866 E(IMPR)=10.716 E(VDW )=53.268 E(ELEC)=83.537 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=4.587 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1442.379 E(kin)=6977.676 temperature=500.510 | | Etotal =-8420.055 grad(E)=35.223 E(BOND)=2196.644 E(ANGL)=1976.268 | | E(DIHE)=1540.112 E(IMPR)=236.415 E(VDW )=310.331 E(ELEC)=-14735.409 | | E(HARM)=0.000 E(CDIH)=19.237 E(NCS )=0.000 E(NOE )=36.346 | | 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 1800 steps ----------------------- | E(kin)+E(total)=522.098 E(kin)=48.191 temperature=3.457 | | Etotal =512.958 grad(E)=0.690 E(BOND)=88.194 E(ANGL)=46.115 | | E(DIHE)=67.276 E(IMPR)=17.908 E(VDW )=110.742 E(ELEC)=322.455 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=6.820 | | 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 553721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1732.810 E(kin)=7080.368 temperature=507.876 | | Etotal =-8813.178 grad(E)=34.605 E(BOND)=2071.119 E(ANGL)=1957.816 | | E(DIHE)=1493.849 E(IMPR)=243.263 E(VDW )=123.812 E(ELEC)=-14753.377 | | E(HARM)=0.000 E(CDIH)=33.662 E(NCS )=0.000 E(NOE )=16.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1677.517 E(kin)=6982.347 temperature=500.845 | | Etotal =-8659.864 grad(E)=35.092 E(BOND)=2162.504 E(ANGL)=1973.261 | | E(DIHE)=1494.733 E(IMPR)=232.346 E(VDW )=137.918 E(ELEC)=-14712.820 | | E(HARM)=0.000 E(CDIH)=20.631 E(NCS )=0.000 E(NOE )=31.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.377 E(kin)=42.638 temperature=3.058 | | Etotal =57.754 grad(E)=0.228 E(BOND)=36.269 E(ANGL)=26.483 | | E(DIHE)=8.050 E(IMPR)=12.707 E(VDW )=19.415 E(ELEC)=60.198 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=9.149 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1448.735 E(kin)=6977.802 temperature=500.519 | | Etotal =-8426.537 grad(E)=35.220 E(BOND)=2195.721 E(ANGL)=1976.187 | | E(DIHE)=1538.886 E(IMPR)=236.305 E(VDW )=305.671 E(ELEC)=-14734.799 | | E(HARM)=0.000 E(CDIH)=19.275 E(NCS )=0.000 E(NOE )=36.217 | | 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 1850 steps ----------------------- | E(kin)+E(total)=516.440 E(kin)=48.055 temperature=3.447 | | Etotal =507.559 grad(E)=0.682 E(BOND)=87.374 E(ANGL)=45.698 | | E(DIHE)=66.781 E(IMPR)=17.800 E(VDW )=112.802 E(ELEC)=318.243 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=6.937 | | 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 553321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1701.451 E(kin)=7001.020 temperature=502.184 | | Etotal =-8702.471 grad(E)=34.799 E(BOND)=2149.065 E(ANGL)=1985.975 | | E(DIHE)=1487.032 E(IMPR)=245.403 E(VDW )=187.023 E(ELEC)=-14812.110 | | E(HARM)=0.000 E(CDIH)=22.248 E(NCS )=0.000 E(NOE )=32.893 | | 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)=-1686.294 E(kin)=6965.515 temperature=499.637 | | Etotal =-8651.809 grad(E)=35.103 E(BOND)=2162.099 E(ANGL)=2032.708 | | E(DIHE)=1479.412 E(IMPR)=228.578 E(VDW )=132.603 E(ELEC)=-14737.581 | | E(HARM)=0.000 E(CDIH)=22.701 E(NCS )=0.000 E(NOE )=27.672 | | 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)=50.945 E(kin)=52.375 temperature=3.757 | | Etotal =67.429 grad(E)=0.343 E(BOND)=42.702 E(ANGL)=30.189 | | E(DIHE)=6.220 E(IMPR)=9.910 E(VDW )=20.758 E(ELEC)=46.961 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=3.378 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-1454.986 E(kin)=6977.479 temperature=500.496 | | Etotal =-8432.465 grad(E)=35.217 E(BOND)=2194.837 E(ANGL)=1977.674 | | E(DIHE)=1537.321 E(IMPR)=236.102 E(VDW )=301.117 E(ELEC)=-14734.872 | | E(HARM)=0.000 E(CDIH)=19.365 E(NCS )=0.000 E(NOE )=35.992 | | 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 1900 steps ----------------------- | E(kin)+E(total)=511.083 E(kin)=48.214 temperature=3.458 | | Etotal =502.252 grad(E)=0.675 E(BOND)=86.662 E(ANGL)=46.251 | | E(DIHE)=66.588 E(IMPR)=17.681 E(VDW )=114.753 E(ELEC)=314.120 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=7.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1707.755 E(kin)=6987.273 temperature=501.198 | | Etotal =-8695.027 grad(E)=35.336 E(BOND)=2171.359 E(ANGL)=1991.318 | | E(DIHE)=1446.303 E(IMPR)=224.528 E(VDW )=197.770 E(ELEC)=-14776.918 | | E(HARM)=0.000 E(CDIH)=16.262 E(NCS )=0.000 E(NOE )=34.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1671.461 E(kin)=6972.408 temperature=500.132 | | Etotal =-8643.870 grad(E)=35.213 E(BOND)=2176.501 E(ANGL)=1994.259 | | E(DIHE)=1467.598 E(IMPR)=241.427 E(VDW )=207.040 E(ELEC)=-14780.738 | | E(HARM)=0.000 E(CDIH)=20.735 E(NCS )=0.000 E(NOE )=29.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.106 E(kin)=45.179 temperature=3.241 | | Etotal =56.435 grad(E)=0.186 E(BOND)=41.357 E(ANGL)=34.562 | | E(DIHE)=11.202 E(IMPR)=9.222 E(VDW )=18.485 E(ELEC)=32.417 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=5.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1460.537 E(kin)=6977.349 temperature=500.486 | | Etotal =-8437.885 grad(E)=35.217 E(BOND)=2194.367 E(ANGL)=1978.099 | | E(DIHE)=1535.533 E(IMPR)=236.239 E(VDW )=298.704 E(ELEC)=-14736.048 | | E(HARM)=0.000 E(CDIH)=19.400 E(NCS )=0.000 E(NOE )=35.820 | | 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 1950 steps ----------------------- | E(kin)+E(total)=505.684 E(kin)=48.145 temperature=3.453 | | Etotal =496.978 grad(E)=0.667 E(BOND)=85.848 E(ANGL)=46.063 | | E(DIHE)=66.670 E(IMPR)=17.535 E(VDW )=114.282 E(ELEC)=310.195 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=7.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1668.030 E(kin)=6962.715 temperature=499.437 | | Etotal =-8630.745 grad(E)=34.671 E(BOND)=2195.206 E(ANGL)=1986.916 | | E(DIHE)=1474.879 E(IMPR)=233.503 E(VDW )=256.031 E(ELEC)=-14820.868 | | E(HARM)=0.000 E(CDIH)=18.449 E(NCS )=0.000 E(NOE )=25.139 | | 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)=-1686.173 E(kin)=6963.189 temperature=499.471 | | Etotal =-8649.363 grad(E)=35.200 E(BOND)=2179.554 E(ANGL)=1970.830 | | E(DIHE)=1463.791 E(IMPR)=228.535 E(VDW )=253.563 E(ELEC)=-14795.882 | | E(HARM)=0.000 E(CDIH)=18.814 E(NCS )=0.000 E(NOE )=31.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.349 E(kin)=35.001 temperature=2.511 | | Etotal =40.929 grad(E)=0.252 E(BOND)=38.267 E(ANGL)=30.056 | | E(DIHE)=5.341 E(IMPR)=6.252 E(VDW )=23.676 E(ELEC)=31.036 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=7.111 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1466.178 E(kin)=6976.995 temperature=500.461 | | Etotal =-8443.172 grad(E)=35.216 E(BOND)=2193.996 E(ANGL)=1977.918 | | E(DIHE)=1533.740 E(IMPR)=236.046 E(VDW )=297.576 E(ELEC)=-14737.544 | | E(HARM)=0.000 E(CDIH)=19.385 E(NCS )=0.000 E(NOE )=35.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=500.579 E(kin)=47.912 temperature=3.437 | | Etotal =491.879 grad(E)=0.660 E(BOND)=85.015 E(ANGL)=45.745 | | E(DIHE)=66.783 E(IMPR)=17.385 E(VDW )=113.126 E(ELEC)=306.475 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=7.074 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4677 SELRPN: 0 atoms have been selected out of 4677 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : -0.00129 -0.01266 0.02434 ang. mom. [amu A/ps] : -62766.25707 52413.31743-221251.48594 kin. ener. [Kcal/mol] : 0.21084 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/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 12397 exclusions, 4287 interactions(1-4) and 8110 GB exclusions NBONDS: found 554953 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)=-565.731 E(kin)=6970.956 temperature=500.028 | | Etotal =-7536.687 grad(E)=34.183 E(BOND)=2152.772 E(ANGL)=2046.754 | | E(DIHE)=2458.132 E(IMPR)=326.904 E(VDW )=256.031 E(ELEC)=-14820.868 | | E(HARM)=0.000 E(CDIH)=18.449 E(NCS )=0.000 E(NOE )=25.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-781.774 E(kin)=6997.508 temperature=501.932 | | Etotal =-7779.282 grad(E)=34.472 E(BOND)=2180.426 E(ANGL)=1971.206 | | E(DIHE)=2309.255 E(IMPR)=283.335 E(VDW )=230.368 E(ELEC)=-14802.880 | | E(HARM)=0.000 E(CDIH)=21.017 E(NCS )=0.000 E(NOE )=27.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-654.022 E(kin)=6998.815 temperature=502.026 | | Etotal =-7652.838 grad(E)=35.167 E(BOND)=2197.079 E(ANGL)=2009.274 | | E(DIHE)=2354.914 E(IMPR)=287.801 E(VDW )=286.697 E(ELEC)=-14832.973 | | E(HARM)=0.000 E(CDIH)=19.031 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.898 E(kin)=67.375 temperature=4.833 | | Etotal =125.791 grad(E)=0.620 E(BOND)=51.267 E(ANGL)=52.991 | | E(DIHE)=37.676 E(IMPR)=15.264 E(VDW )=44.456 E(ELEC)=59.070 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=3.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-792.096 E(kin)=7010.393 temperature=502.857 | | Etotal =-7802.489 grad(E)=34.831 E(BOND)=2197.697 E(ANGL)=2009.639 | | E(DIHE)=2296.631 E(IMPR)=258.025 E(VDW )=227.569 E(ELEC)=-14854.813 | | E(HARM)=0.000 E(CDIH)=20.403 E(NCS )=0.000 E(NOE )=42.360 | | 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)=-737.381 E(kin)=6972.923 temperature=500.169 | | Etotal =-7710.304 grad(E)=35.052 E(BOND)=2176.149 E(ANGL)=2013.678 | | E(DIHE)=2312.900 E(IMPR)=270.711 E(VDW )=196.247 E(ELEC)=-14736.543 | | E(HARM)=0.000 E(CDIH)=21.145 E(NCS )=0.000 E(NOE )=35.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.272 E(kin)=44.484 temperature=3.191 | | Etotal =53.405 grad(E)=0.252 E(BOND)=36.158 E(ANGL)=29.396 | | E(DIHE)=7.018 E(IMPR)=7.056 E(VDW )=34.488 E(ELEC)=49.008 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=4.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-695.702 E(kin)=6985.869 temperature=501.097 | | Etotal =-7681.571 grad(E)=35.109 E(BOND)=2186.614 E(ANGL)=2011.476 | | E(DIHE)=2333.907 E(IMPR)=279.256 E(VDW )=241.472 E(ELEC)=-14784.758 | | E(HARM)=0.000 E(CDIH)=20.088 E(NCS )=0.000 E(NOE )=30.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=87.909 E(kin)=58.538 temperature=4.199 | | Etotal =100.813 grad(E)=0.477 E(BOND)=45.578 E(ANGL)=42.906 | | E(DIHE)=34.288 E(IMPR)=14.642 E(VDW )=60.234 E(ELEC)=72.596 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=6.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-767.652 E(kin)=6969.869 temperature=499.950 | | Etotal =-7737.521 grad(E)=34.964 E(BOND)=2184.848 E(ANGL)=2019.347 | | E(DIHE)=2297.424 E(IMPR)=273.009 E(VDW )=250.722 E(ELEC)=-14814.568 | | E(HARM)=0.000 E(CDIH)=19.644 E(NCS )=0.000 E(NOE )=32.052 | | 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)=-800.378 E(kin)=6966.687 temperature=499.722 | | Etotal =-7767.065 grad(E)=34.989 E(BOND)=2170.996 E(ANGL)=2013.730 | | E(DIHE)=2307.294 E(IMPR)=263.682 E(VDW )=242.007 E(ELEC)=-14824.789 | | E(HARM)=0.000 E(CDIH)=20.004 E(NCS )=0.000 E(NOE )=40.012 | | 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)=20.243 E(kin)=35.735 temperature=2.563 | | Etotal =40.974 grad(E)=0.216 E(BOND)=36.021 E(ANGL)=29.861 | | E(DIHE)=8.578 E(IMPR)=9.792 E(VDW )=18.658 E(ELEC)=25.386 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=4.122 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-730.594 E(kin)=6979.475 temperature=500.639 | | Etotal =-7710.069 grad(E)=35.069 E(BOND)=2181.408 E(ANGL)=2012.227 | | E(DIHE)=2325.036 E(IMPR)=274.065 E(VDW )=241.650 E(ELEC)=-14798.102 | | E(HARM)=0.000 E(CDIH)=20.060 E(NCS )=0.000 E(NOE )=33.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=87.883 E(kin)=52.839 temperature=3.790 | | Etotal =94.654 grad(E)=0.413 E(BOND)=43.262 E(ANGL)=39.060 | | E(DIHE)=31.075 E(IMPR)=15.126 E(VDW )=50.348 E(ELEC)=63.909 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=7.484 | | 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 554581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-700.636 E(kin)=6886.139 temperature=493.944 | | Etotal =-7586.774 grad(E)=35.485 E(BOND)=2224.506 E(ANGL)=2067.160 | | E(DIHE)=2297.352 E(IMPR)=273.193 E(VDW )=273.908 E(ELEC)=-14772.846 | | E(HARM)=0.000 E(CDIH)=23.935 E(NCS )=0.000 E(NOE )=26.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-755.753 E(kin)=6961.255 temperature=499.332 | | Etotal =-7717.008 grad(E)=35.060 E(BOND)=2173.634 E(ANGL)=2014.027 | | E(DIHE)=2311.977 E(IMPR)=275.390 E(VDW )=236.723 E(ELEC)=-14773.757 | | E(HARM)=0.000 E(CDIH)=19.656 E(NCS )=0.000 E(NOE )=25.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.603 E(kin)=45.151 temperature=3.239 | | Etotal =62.679 grad(E)=0.211 E(BOND)=34.876 E(ANGL)=38.953 | | E(DIHE)=9.596 E(IMPR)=9.896 E(VDW )=38.789 E(ELEC)=46.761 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=5.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-736.883 E(kin)=6974.920 temperature=500.312 | | Etotal =-7711.804 grad(E)=35.067 E(BOND)=2179.464 E(ANGL)=2012.677 | | E(DIHE)=2321.771 E(IMPR)=274.396 E(VDW )=240.418 E(ELEC)=-14792.015 | | E(HARM)=0.000 E(CDIH)=19.959 E(NCS )=0.000 E(NOE )=31.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=79.649 E(kin)=51.632 temperature=3.704 | | Etotal =87.811 grad(E)=0.373 E(BOND)=41.462 E(ANGL)=39.041 | | E(DIHE)=27.915 E(IMPR)=14.014 E(VDW )=47.769 E(ELEC)=61.001 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=7.947 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : -0.02268 0.01518 0.01995 ang. mom. [amu A/ps] :-154804.72910-145467.49602-109115.00135 kin. ener. [Kcal/mol] : 0.31947 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-802.811 E(kin)=6653.764 temperature=477.275 | | Etotal =-7456.575 grad(E)=34.992 E(BOND)=2181.159 E(ANGL)=2131.430 | | E(DIHE)=2297.352 E(IMPR)=382.471 E(VDW )=273.908 E(ELEC)=-14772.846 | | E(HARM)=0.000 E(CDIH)=23.935 E(NCS )=0.000 E(NOE )=26.017 | | 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 554537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1375.937 E(kin)=6671.738 temperature=478.565 | | Etotal =-8047.675 grad(E)=34.283 E(BOND)=2108.749 E(ANGL)=1944.548 | | E(DIHE)=2280.622 E(IMPR)=333.233 E(VDW )=259.294 E(ELEC)=-15020.421 | | E(HARM)=0.000 E(CDIH)=18.445 E(NCS )=0.000 E(NOE )=27.855 | | 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)=-1141.625 E(kin)=6693.237 temperature=480.107 | | Etotal =-7834.863 grad(E)=34.879 E(BOND)=2154.275 E(ANGL)=1987.162 | | E(DIHE)=2299.935 E(IMPR)=333.247 E(VDW )=257.681 E(ELEC)=-14917.599 | | E(HARM)=0.000 E(CDIH)=19.451 E(NCS )=0.000 E(NOE )=30.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.132 E(kin)=58.218 temperature=4.176 | | Etotal =175.968 grad(E)=0.408 E(BOND)=45.962 E(ANGL)=55.301 | | E(DIHE)=8.385 E(IMPR)=15.190 E(VDW )=45.284 E(ELEC)=132.324 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=6.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1313.347 E(kin)=6638.015 temperature=476.146 | | Etotal =-7951.361 grad(E)=34.722 E(BOND)=2140.860 E(ANGL)=1941.092 | | E(DIHE)=2293.193 E(IMPR)=332.396 E(VDW )=152.789 E(ELEC)=-14853.384 | | E(HARM)=0.000 E(CDIH)=12.042 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)=-1351.645 E(kin)=6614.562 temperature=474.464 | | Etotal =-7966.208 grad(E)=34.646 E(BOND)=2133.486 E(ANGL)=1929.995 | | E(DIHE)=2291.526 E(IMPR)=308.371 E(VDW )=199.127 E(ELEC)=-14881.076 | | E(HARM)=0.000 E(CDIH)=17.275 E(NCS )=0.000 E(NOE )=35.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.664 E(kin)=31.052 temperature=2.227 | | Etotal =36.458 grad(E)=0.192 E(BOND)=32.900 E(ANGL)=28.213 | | E(DIHE)=7.887 E(IMPR)=10.016 E(VDW )=29.153 E(ELEC)=62.697 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=5.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1246.635 E(kin)=6653.900 temperature=477.285 | | Etotal =-7900.535 grad(E)=34.763 E(BOND)=2143.881 E(ANGL)=1958.578 | | E(DIHE)=2295.731 E(IMPR)=320.809 E(VDW )=228.404 E(ELEC)=-14899.337 | | E(HARM)=0.000 E(CDIH)=18.363 E(NCS )=0.000 E(NOE )=33.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.393 E(kin)=61.026 temperature=4.377 | | Etotal =143.038 grad(E)=0.340 E(BOND)=41.298 E(ANGL)=52.384 | | E(DIHE)=9.161 E(IMPR)=17.895 E(VDW )=48.036 E(ELEC)=105.137 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=6.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1586.988 E(kin)=6640.897 temperature=476.353 | | Etotal =-8227.886 grad(E)=34.222 E(BOND)=2130.051 E(ANGL)=1862.214 | | E(DIHE)=2293.538 E(IMPR)=299.975 E(VDW )=178.631 E(ELEC)=-15043.683 | | E(HARM)=0.000 E(CDIH)=20.565 E(NCS )=0.000 E(NOE )=30.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1459.362 E(kin)=6655.826 temperature=477.423 | | Etotal =-8115.188 grad(E)=34.551 E(BOND)=2120.915 E(ANGL)=1903.012 | | E(DIHE)=2301.540 E(IMPR)=316.276 E(VDW )=169.495 E(ELEC)=-14970.775 | | E(HARM)=0.000 E(CDIH)=16.625 E(NCS )=0.000 E(NOE )=27.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.590 E(kin)=36.046 temperature=2.586 | | Etotal =80.310 grad(E)=0.306 E(BOND)=38.572 E(ANGL)=34.554 | | E(DIHE)=9.059 E(IMPR)=9.260 E(VDW )=16.282 E(ELEC)=54.815 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=3.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1317.544 E(kin)=6654.542 temperature=477.331 | | Etotal =-7972.086 grad(E)=34.692 E(BOND)=2136.225 E(ANGL)=1940.056 | | E(DIHE)=2297.667 E(IMPR)=319.298 E(VDW )=208.767 E(ELEC)=-14923.150 | | E(HARM)=0.000 E(CDIH)=17.784 E(NCS )=0.000 E(NOE )=31.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.251 E(kin)=54.007 temperature=3.874 | | Etotal =161.335 grad(E)=0.343 E(BOND)=41.835 E(ANGL)=53.977 | | E(DIHE)=9.529 E(IMPR)=15.704 E(VDW )=48.968 E(ELEC)=97.493 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=6.104 | | 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 554922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1540.228 E(kin)=6630.304 temperature=475.593 | | Etotal =-8170.532 grad(E)=34.326 E(BOND)=2118.508 E(ANGL)=1895.281 | | E(DIHE)=2350.419 E(IMPR)=307.657 E(VDW )=343.845 E(ELEC)=-15228.087 | | E(HARM)=0.000 E(CDIH)=18.521 E(NCS )=0.000 E(NOE )=23.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1542.714 E(kin)=6615.606 temperature=474.538 | | Etotal =-8158.319 grad(E)=34.476 E(BOND)=2113.465 E(ANGL)=1883.755 | | E(DIHE)=2318.423 E(IMPR)=303.984 E(VDW )=263.338 E(ELEC)=-15084.655 | | E(HARM)=0.000 E(CDIH)=16.186 E(NCS )=0.000 E(NOE )=27.186 | | 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)=29.818 E(kin)=33.019 temperature=2.368 | | Etotal =39.505 grad(E)=0.255 E(BOND)=39.083 E(ANGL)=25.455 | | E(DIHE)=19.403 E(IMPR)=10.460 E(VDW )=82.546 E(ELEC)=96.175 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=4.122 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1373.837 E(kin)=6644.808 temperature=476.633 | | Etotal =-8018.644 grad(E)=34.638 E(BOND)=2130.535 E(ANGL)=1925.981 | | E(DIHE)=2302.856 E(IMPR)=315.469 E(VDW )=222.410 E(ELEC)=-14963.526 | | E(HARM)=0.000 E(CDIH)=17.384 E(NCS )=0.000 E(NOE )=30.246 | | 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)=183.191 E(kin)=52.387 temperature=3.758 | | Etotal =162.526 grad(E)=0.337 E(BOND)=42.328 E(ANGL)=54.235 | | E(DIHE)=15.589 E(IMPR)=16.009 E(VDW )=63.720 E(ELEC)=119.715 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=5.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : -0.00556 -0.02673 0.05693 ang. mom. [amu A/ps] : 41048.41384 208988.49782 64157.79986 kin. ener. [Kcal/mol] : 1.11389 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1782.750 E(kin)=6250.481 temperature=448.348 | | Etotal =-8033.231 grad(E)=33.915 E(BOND)=2078.008 E(ANGL)=1950.019 | | E(DIHE)=2350.419 E(IMPR)=430.719 E(VDW )=343.845 E(ELEC)=-15228.087 | | E(HARM)=0.000 E(CDIH)=18.521 E(NCS )=0.000 E(NOE )=23.324 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2106.336 E(kin)=6266.098 temperature=449.468 | | Etotal =-8372.434 grad(E)=33.437 E(BOND)=2066.643 E(ANGL)=1777.710 | | E(DIHE)=2306.806 E(IMPR)=327.986 E(VDW )=238.509 E(ELEC)=-15139.578 | | E(HARM)=0.000 E(CDIH)=16.986 E(NCS )=0.000 E(NOE )=32.503 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1996.461 E(kin)=6314.008 temperature=452.905 | | Etotal =-8310.469 grad(E)=33.434 E(BOND)=2055.195 E(ANGL)=1809.154 | | E(DIHE)=2324.791 E(IMPR)=351.330 E(VDW )=253.136 E(ELEC)=-15145.604 | | E(HARM)=0.000 E(CDIH)=18.435 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.197 E(kin)=52.111 temperature=3.738 | | Etotal =100.942 grad(E)=0.284 E(BOND)=52.404 E(ANGL)=45.509 | | E(DIHE)=13.405 E(IMPR)=20.842 E(VDW )=31.718 E(ELEC)=34.725 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=4.970 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2125.824 E(kin)=6280.929 temperature=450.532 | | Etotal =-8406.754 grad(E)=32.838 E(BOND)=2012.526 E(ANGL)=1811.000 | | E(DIHE)=2288.425 E(IMPR)=338.340 E(VDW )=258.236 E(ELEC)=-15158.387 | | E(HARM)=0.000 E(CDIH)=16.586 E(NCS )=0.000 E(NOE )=26.521 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2146.035 E(kin)=6274.460 temperature=450.068 | | Etotal =-8420.495 grad(E)=33.250 E(BOND)=2042.464 E(ANGL)=1742.585 | | E(DIHE)=2302.436 E(IMPR)=340.746 E(VDW )=271.947 E(ELEC)=-15169.755 | | E(HARM)=0.000 E(CDIH)=20.504 E(NCS )=0.000 E(NOE )=28.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.728 E(kin)=47.842 temperature=3.432 | | Etotal =52.358 grad(E)=0.376 E(BOND)=44.214 E(ANGL)=36.755 | | E(DIHE)=10.029 E(IMPR)=8.042 E(VDW )=42.609 E(ELEC)=58.969 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=5.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2071.248 E(kin)=6294.234 temperature=451.486 | | Etotal =-8365.482 grad(E)=33.342 E(BOND)=2048.829 E(ANGL)=1775.870 | | E(DIHE)=2313.614 E(IMPR)=346.038 E(VDW )=262.541 E(ELEC)=-15157.679 | | E(HARM)=0.000 E(CDIH)=19.469 E(NCS )=0.000 E(NOE )=25.836 | | 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 100 steps ----------------------- | E(kin)+E(total)=110.422 E(kin)=53.789 temperature=3.858 | | Etotal =97.426 grad(E)=0.346 E(BOND)=48.898 E(ANGL)=53.093 | | E(DIHE)=16.281 E(IMPR)=16.660 E(VDW )=38.720 E(ELEC)=49.874 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=5.696 | | 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 555591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2202.842 E(kin)=6252.990 temperature=448.528 | | Etotal =-8455.833 grad(E)=32.947 E(BOND)=2034.147 E(ANGL)=1755.391 | | E(DIHE)=2277.208 E(IMPR)=316.714 E(VDW )=234.820 E(ELEC)=-15132.277 | | E(HARM)=0.000 E(CDIH)=18.534 E(NCS )=0.000 E(NOE )=39.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2177.995 E(kin)=6283.236 temperature=450.698 | | Etotal =-8461.232 grad(E)=33.206 E(BOND)=2022.731 E(ANGL)=1791.381 | | E(DIHE)=2277.282 E(IMPR)=340.708 E(VDW )=240.001 E(ELEC)=-15177.395 | | E(HARM)=0.000 E(CDIH)=14.890 E(NCS )=0.000 E(NOE )=29.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.789 E(kin)=56.776 temperature=4.073 | | Etotal =82.976 grad(E)=0.315 E(BOND)=42.820 E(ANGL)=42.493 | | E(DIHE)=11.720 E(IMPR)=13.493 E(VDW )=20.275 E(ELEC)=31.082 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=5.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2106.830 E(kin)=6290.568 temperature=451.223 | | Etotal =-8397.398 grad(E)=33.297 E(BOND)=2040.130 E(ANGL)=1781.040 | | E(DIHE)=2301.503 E(IMPR)=344.262 E(VDW )=255.028 E(ELEC)=-15164.251 | | E(HARM)=0.000 E(CDIH)=17.943 E(NCS )=0.000 E(NOE )=26.947 | | 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 150 steps ----------------------- | E(kin)+E(total)=110.626 E(kin)=55.047 temperature=3.949 | | Etotal =103.248 grad(E)=0.342 E(BOND)=48.544 E(ANGL)=50.345 | | E(DIHE)=22.712 E(IMPR)=15.875 E(VDW )=35.347 E(ELEC)=45.461 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=5.739 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2197.344 E(kin)=6308.325 temperature=452.497 | | Etotal =-8505.668 grad(E)=33.106 E(BOND)=2034.985 E(ANGL)=1752.727 | | E(DIHE)=2287.953 E(IMPR)=319.874 E(VDW )=287.423 E(ELEC)=-15231.094 | | E(HARM)=0.000 E(CDIH)=13.494 E(NCS )=0.000 E(NOE )=28.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2165.189 E(kin)=6274.134 temperature=450.045 | | Etotal =-8439.322 grad(E)=33.269 E(BOND)=2030.441 E(ANGL)=1784.794 | | E(DIHE)=2300.965 E(IMPR)=318.277 E(VDW )=236.895 E(ELEC)=-15159.529 | | E(HARM)=0.000 E(CDIH)=18.218 E(NCS )=0.000 E(NOE )=30.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.572 E(kin)=44.768 temperature=3.211 | | Etotal =48.683 grad(E)=0.264 E(BOND)=35.053 E(ANGL)=37.134 | | E(DIHE)=12.149 E(IMPR)=10.536 E(VDW )=26.656 E(ELEC)=73.042 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=4.492 | | 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)=-2121.420 E(kin)=6286.459 temperature=450.929 | | Etotal =-8407.879 grad(E)=33.290 E(BOND)=2037.708 E(ANGL)=1781.979 | | E(DIHE)=2301.369 E(IMPR)=337.765 E(VDW )=250.495 E(ELEC)=-15163.071 | | E(HARM)=0.000 E(CDIH)=18.012 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.841 E(kin)=53.144 temperature=3.812 | | Etotal =94.431 grad(E)=0.324 E(BOND)=45.741 E(ANGL)=47.416 | | E(DIHE)=20.587 E(IMPR)=18.530 E(VDW )=34.298 E(ELEC)=53.740 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=5.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.03346 0.05846 0.04834 ang. mom. [amu A/ps] : -25059.60590-119596.61175 135066.64405 kin. ener. [Kcal/mol] : 1.92094 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2398.174 E(kin)=5965.377 temperature=427.897 | | Etotal =-8363.551 grad(E)=32.751 E(BOND)=1995.446 E(ANGL)=1806.435 | | E(DIHE)=2287.953 E(IMPR)=447.823 E(VDW )=287.423 E(ELEC)=-15231.094 | | E(HARM)=0.000 E(CDIH)=13.494 E(NCS )=0.000 E(NOE )=28.969 | | 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 556669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2793.955 E(kin)=5861.019 temperature=420.412 | | Etotal =-8654.974 grad(E)=32.693 E(BOND)=2019.745 E(ANGL)=1751.730 | | E(DIHE)=2301.872 E(IMPR)=317.580 E(VDW )=244.362 E(ELEC)=-15343.185 | | E(HARM)=0.000 E(CDIH)=17.352 E(NCS )=0.000 E(NOE )=35.570 | | 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)=-2625.166 E(kin)=5971.439 temperature=428.332 | | Etotal =-8596.606 grad(E)=32.775 E(BOND)=1992.691 E(ANGL)=1725.039 | | E(DIHE)=2305.736 E(IMPR)=359.658 E(VDW )=239.691 E(ELEC)=-15270.726 | | E(HARM)=0.000 E(CDIH)=19.481 E(NCS )=0.000 E(NOE )=31.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.178 E(kin)=42.681 temperature=3.062 | | Etotal =126.401 grad(E)=0.310 E(BOND)=32.378 E(ANGL)=40.704 | | E(DIHE)=12.449 E(IMPR)=23.473 E(VDW )=15.372 E(ELEC)=41.561 | | E(HARM)=0.000 E(CDIH)=4.896 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 | ------------------------------------------------------------------------------- NBONDS: found 557248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2865.787 E(kin)=5881.048 temperature=421.848 | | Etotal =-8746.835 grad(E)=32.468 E(BOND)=1976.502 E(ANGL)=1727.674 | | E(DIHE)=2268.386 E(IMPR)=346.223 E(VDW )=341.224 E(ELEC)=-15451.118 | | E(HARM)=0.000 E(CDIH)=12.911 E(NCS )=0.000 E(NOE )=31.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2851.365 E(kin)=5934.180 temperature=425.660 | | Etotal =-8785.545 grad(E)=32.441 E(BOND)=1972.825 E(ANGL)=1706.425 | | E(DIHE)=2284.215 E(IMPR)=346.192 E(VDW )=353.719 E(ELEC)=-15497.114 | | E(HARM)=0.000 E(CDIH)=17.003 E(NCS )=0.000 E(NOE )=31.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.299 E(kin)=37.551 temperature=2.694 | | Etotal =57.179 grad(E)=0.193 E(BOND)=28.157 E(ANGL)=24.335 | | E(DIHE)=9.179 E(IMPR)=13.904 E(VDW )=27.896 E(ELEC)=68.182 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=2.930 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2738.266 E(kin)=5952.810 temperature=426.996 | | Etotal =-8691.075 grad(E)=32.608 E(BOND)=1982.758 E(ANGL)=1715.732 | | E(DIHE)=2294.975 E(IMPR)=352.925 E(VDW )=296.705 E(ELEC)=-15383.920 | | E(HARM)=0.000 E(CDIH)=18.242 E(NCS )=0.000 E(NOE )=31.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.245 E(kin)=44.305 temperature=3.178 | | Etotal =136.191 grad(E)=0.307 E(BOND)=31.926 E(ANGL)=34.801 | | E(DIHE)=15.343 E(IMPR)=20.433 E(VDW )=61.301 E(ELEC)=126.495 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=3.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2880.298 E(kin)=5882.043 temperature=421.920 | | Etotal =-8762.341 grad(E)=32.765 E(BOND)=1975.959 E(ANGL)=1696.011 | | E(DIHE)=2291.131 E(IMPR)=338.823 E(VDW )=230.835 E(ELEC)=-15361.241 | | E(HARM)=0.000 E(CDIH)=30.186 E(NCS )=0.000 E(NOE )=35.955 | | 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)=-2886.073 E(kin)=5928.353 temperature=425.242 | | Etotal =-8814.426 grad(E)=32.365 E(BOND)=1957.135 E(ANGL)=1688.280 | | E(DIHE)=2289.695 E(IMPR)=341.060 E(VDW )=257.091 E(ELEC)=-15395.282 | | E(HARM)=0.000 E(CDIH)=18.289 E(NCS )=0.000 E(NOE )=29.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.005 E(kin)=34.962 temperature=2.508 | | Etotal =42.891 grad(E)=0.331 E(BOND)=33.256 E(ANGL)=20.735 | | E(DIHE)=12.216 E(IMPR)=7.996 E(VDW )=41.439 E(ELEC)=26.230 | | E(HARM)=0.000 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=3.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2787.535 E(kin)=5944.658 temperature=426.411 | | Etotal =-8732.192 grad(E)=32.527 E(BOND)=1974.217 E(ANGL)=1706.581 | | E(DIHE)=2293.215 E(IMPR)=348.970 E(VDW )=283.500 E(ELEC)=-15387.707 | | E(HARM)=0.000 E(CDIH)=18.258 E(NCS )=0.000 E(NOE )=30.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.063 E(kin)=43.000 temperature=3.084 | | Etotal =127.905 grad(E)=0.335 E(BOND)=34.555 E(ANGL)=33.440 | | E(DIHE)=14.590 E(IMPR)=18.191 E(VDW )=58.535 E(ELEC)=104.524 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=3.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3010.075 E(kin)=5964.380 temperature=427.826 | | Etotal =-8974.455 grad(E)=31.936 E(BOND)=1873.652 E(ANGL)=1648.423 | | E(DIHE)=2292.447 E(IMPR)=335.468 E(VDW )=279.338 E(ELEC)=-15450.551 | | E(HARM)=0.000 E(CDIH)=10.777 E(NCS )=0.000 E(NOE )=35.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2941.912 E(kin)=5941.593 temperature=426.191 | | Etotal =-8883.505 grad(E)=32.336 E(BOND)=1953.693 E(ANGL)=1673.366 | | E(DIHE)=2283.320 E(IMPR)=334.216 E(VDW )=308.273 E(ELEC)=-15481.092 | | E(HARM)=0.000 E(CDIH)=18.969 E(NCS )=0.000 E(NOE )=25.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.456 E(kin)=30.923 temperature=2.218 | | Etotal =53.336 grad(E)=0.204 E(BOND)=35.769 E(ANGL)=27.276 | | E(DIHE)=5.379 E(IMPR)=7.240 E(VDW )=31.577 E(ELEC)=66.520 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=4.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2826.129 E(kin)=5943.891 temperature=426.356 | | Etotal =-8770.020 grad(E)=32.479 E(BOND)=1969.086 E(ANGL)=1698.278 | | E(DIHE)=2290.742 E(IMPR)=345.282 E(VDW )=289.693 E(ELEC)=-15411.053 | | E(HARM)=0.000 E(CDIH)=18.436 E(NCS )=0.000 E(NOE )=29.517 | | 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)=143.277 E(kin)=40.343 temperature=2.894 | | Etotal =131.430 grad(E)=0.319 E(BOND)=35.977 E(ANGL)=35.093 | | E(DIHE)=13.611 E(IMPR)=17.381 E(VDW )=54.167 E(ELEC)=104.572 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=4.625 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : -0.04706 -0.05032 -0.00986 ang. mom. [amu A/ps] : 259829.86014 363875.87750-248882.10504 kin. ener. [Kcal/mol] : 1.35358 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3293.008 E(kin)=5532.938 temperature=396.878 | | Etotal =-8825.945 grad(E)=31.730 E(BOND)=1840.396 E(ANGL)=1696.002 | | E(DIHE)=2292.447 E(IMPR)=469.655 E(VDW )=279.338 E(ELEC)=-15450.551 | | E(HARM)=0.000 E(CDIH)=10.777 E(NCS )=0.000 E(NOE )=35.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3584.685 E(kin)=5521.764 temperature=396.077 | | Etotal =-9106.448 grad(E)=31.679 E(BOND)=1922.952 E(ANGL)=1627.076 | | E(DIHE)=2292.079 E(IMPR)=350.816 E(VDW )=347.288 E(ELEC)=-15704.800 | | E(HARM)=0.000 E(CDIH)=17.157 E(NCS )=0.000 E(NOE )=40.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3459.792 E(kin)=5613.028 temperature=402.623 | | Etotal =-9072.820 grad(E)=31.466 E(BOND)=1865.317 E(ANGL)=1619.237 | | E(DIHE)=2290.972 E(IMPR)=371.284 E(VDW )=329.913 E(ELEC)=-15595.906 | | E(HARM)=0.000 E(CDIH)=17.980 E(NCS )=0.000 E(NOE )=28.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.090 E(kin)=49.202 temperature=3.529 | | Etotal =107.393 grad(E)=0.344 E(BOND)=30.747 E(ANGL)=37.575 | | E(DIHE)=8.134 E(IMPR)=28.068 E(VDW )=28.408 E(ELEC)=67.224 | | E(HARM)=0.000 E(CDIH)=3.943 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 | ------------------------------------------------------------------------------- NBONDS: found 559711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3660.842 E(kin)=5604.179 temperature=401.989 | | Etotal =-9265.021 grad(E)=30.830 E(BOND)=1822.505 E(ANGL)=1587.286 | | E(DIHE)=2282.000 E(IMPR)=361.055 E(VDW )=321.169 E(ELEC)=-15693.861 | | E(HARM)=0.000 E(CDIH)=23.254 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)=-3648.767 E(kin)=5586.267 temperature=400.704 | | Etotal =-9235.034 grad(E)=31.182 E(BOND)=1848.638 E(ANGL)=1613.600 | | E(DIHE)=2292.955 E(IMPR)=355.336 E(VDW )=342.729 E(ELEC)=-15737.827 | | E(HARM)=0.000 E(CDIH)=18.974 E(NCS )=0.000 E(NOE )=30.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.938 E(kin)=40.751 temperature=2.923 | | Etotal =49.029 grad(E)=0.348 E(BOND)=25.584 E(ANGL)=31.962 | | E(DIHE)=7.940 E(IMPR)=9.662 E(VDW )=20.413 E(ELEC)=41.454 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=5.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3554.279 E(kin)=5599.648 temperature=401.664 | | Etotal =-9153.927 grad(E)=31.324 E(BOND)=1856.978 E(ANGL)=1616.418 | | E(DIHE)=2291.964 E(IMPR)=363.310 E(VDW )=336.321 E(ELEC)=-15666.867 | | E(HARM)=0.000 E(CDIH)=18.477 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 100 steps ----------------------- | E(kin)+E(total)=124.305 E(kin)=47.114 temperature=3.380 | | Etotal =116.391 grad(E)=0.374 E(BOND)=29.487 E(ANGL)=34.996 | | E(DIHE)=8.098 E(IMPR)=22.454 E(VDW )=25.552 E(ELEC)=90.300 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=5.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3722.372 E(kin)=5574.848 temperature=399.885 | | Etotal =-9297.220 grad(E)=31.146 E(BOND)=1855.511 E(ANGL)=1569.912 | | E(DIHE)=2278.296 E(IMPR)=367.905 E(VDW )=258.468 E(ELEC)=-15678.013 | | E(HARM)=0.000 E(CDIH)=14.763 E(NCS )=0.000 E(NOE )=35.938 | | 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)=-3660.195 E(kin)=5584.152 temperature=400.552 | | Etotal =-9244.347 grad(E)=31.157 E(BOND)=1845.945 E(ANGL)=1613.463 | | E(DIHE)=2276.848 E(IMPR)=357.628 E(VDW )=338.396 E(ELEC)=-15727.321 | | E(HARM)=0.000 E(CDIH)=18.752 E(NCS )=0.000 E(NOE )=31.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.048 E(kin)=33.654 temperature=2.414 | | Etotal =51.303 grad(E)=0.170 E(BOND)=29.857 E(ANGL)=26.237 | | E(DIHE)=7.732 E(IMPR)=12.592 E(VDW )=36.837 E(ELEC)=38.479 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=3.264 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3589.585 E(kin)=5594.482 temperature=401.293 | | Etotal =-9184.067 grad(E)=31.268 E(BOND)=1853.300 E(ANGL)=1615.433 | | E(DIHE)=2286.925 E(IMPR)=361.416 E(VDW )=337.013 E(ELEC)=-15687.018 | | E(HARM)=0.000 E(CDIH)=18.568 E(NCS )=0.000 E(NOE )=30.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.907 E(kin)=43.712 temperature=3.135 | | Etotal =108.284 grad(E)=0.331 E(BOND)=30.064 E(ANGL)=32.371 | | E(DIHE)=10.697 E(IMPR)=19.903 E(VDW )=29.808 E(ELEC)=82.109 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=5.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3730.437 E(kin)=5592.358 temperature=401.141 | | Etotal =-9322.795 grad(E)=30.912 E(BOND)=1865.902 E(ANGL)=1569.612 | | E(DIHE)=2275.403 E(IMPR)=374.634 E(VDW )=306.271 E(ELEC)=-15762.579 | | E(HARM)=0.000 E(CDIH)=23.975 E(NCS )=0.000 E(NOE )=23.986 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3719.376 E(kin)=5577.154 temperature=400.050 | | Etotal =-9296.530 grad(E)=31.109 E(BOND)=1851.050 E(ANGL)=1601.147 | | E(DIHE)=2284.692 E(IMPR)=378.775 E(VDW )=298.276 E(ELEC)=-15755.332 | | E(HARM)=0.000 E(CDIH)=18.126 E(NCS )=0.000 E(NOE )=26.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.563 E(kin)=27.391 temperature=1.965 | | Etotal =29.182 grad(E)=0.239 E(BOND)=25.141 E(ANGL)=35.777 | | E(DIHE)=7.939 E(IMPR)=17.739 E(VDW )=35.550 E(ELEC)=45.966 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=3.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3622.032 E(kin)=5590.150 temperature=400.982 | | Etotal =-9212.183 grad(E)=31.229 E(BOND)=1852.737 E(ANGL)=1611.862 | | E(DIHE)=2286.367 E(IMPR)=365.756 E(VDW )=327.329 E(ELEC)=-15704.097 | | E(HARM)=0.000 E(CDIH)=18.458 E(NCS )=0.000 E(NOE )=29.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.408 E(kin)=40.950 temperature=2.937 | | Etotal =106.670 grad(E)=0.318 E(BOND)=28.929 E(ANGL)=33.826 | | E(DIHE)=10.125 E(IMPR)=20.791 E(VDW )=35.549 E(ELEC)=80.371 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=5.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.02702 -0.02557 0.02458 ang. mom. [amu A/ps] : -32010.59027 -78062.04809 78637.04733 kin. ener. [Kcal/mol] : 0.55558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3973.753 E(kin)=5185.304 temperature=371.943 | | Etotal =-9159.057 grad(E)=30.763 E(BOND)=1830.385 E(ANGL)=1619.013 | | E(DIHE)=2275.403 E(IMPR)=524.488 E(VDW )=306.271 E(ELEC)=-15762.579 | | E(HARM)=0.000 E(CDIH)=23.975 E(NCS )=0.000 E(NOE )=23.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4375.164 E(kin)=5277.262 temperature=378.539 | | Etotal =-9652.426 grad(E)=29.881 E(BOND)=1700.551 E(ANGL)=1498.323 | | E(DIHE)=2294.968 E(IMPR)=348.134 E(VDW )=295.878 E(ELEC)=-15839.022 | | E(HARM)=0.000 E(CDIH)=19.480 E(NCS )=0.000 E(NOE )=29.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4178.247 E(kin)=5279.111 temperature=378.671 | | Etotal =-9457.357 grad(E)=30.280 E(BOND)=1779.162 E(ANGL)=1542.126 | | E(DIHE)=2288.162 E(IMPR)=406.016 E(VDW )=317.051 E(ELEC)=-15836.358 | | E(HARM)=0.000 E(CDIH)=19.674 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)=142.185 E(kin)=39.606 temperature=2.841 | | Etotal =143.650 grad(E)=0.270 E(BOND)=40.431 E(ANGL)=38.171 | | E(DIHE)=8.640 E(IMPR)=36.411 E(VDW )=23.170 E(ELEC)=51.534 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=3.364 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4439.869 E(kin)=5235.301 temperature=375.529 | | Etotal =-9675.170 grad(E)=29.645 E(BOND)=1719.559 E(ANGL)=1500.376 | | E(DIHE)=2284.725 E(IMPR)=363.388 E(VDW )=296.047 E(ELEC)=-15882.182 | | E(HARM)=0.000 E(CDIH)=13.142 E(NCS )=0.000 E(NOE )=29.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4402.341 E(kin)=5234.155 temperature=375.447 | | Etotal =-9636.495 grad(E)=29.937 E(BOND)=1748.060 E(ANGL)=1503.496 | | E(DIHE)=2282.190 E(IMPR)=359.147 E(VDW )=287.437 E(ELEC)=-15865.884 | | E(HARM)=0.000 E(CDIH)=17.853 E(NCS )=0.000 E(NOE )=31.205 | | 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)=27.985 E(kin)=37.712 temperature=2.705 | | Etotal =46.004 grad(E)=0.231 E(BOND)=34.485 E(ANGL)=20.315 | | E(DIHE)=6.047 E(IMPR)=12.504 E(VDW )=18.871 E(ELEC)=51.381 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=2.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4290.294 E(kin)=5256.633 temperature=377.059 | | Etotal =-9546.926 grad(E)=30.109 E(BOND)=1763.611 E(ANGL)=1522.811 | | E(DIHE)=2285.176 E(IMPR)=382.581 E(VDW )=302.244 E(ELEC)=-15851.121 | | E(HARM)=0.000 E(CDIH)=18.763 E(NCS )=0.000 E(NOE )=29.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.837 E(kin)=44.729 temperature=3.208 | | Etotal =139.278 grad(E)=0.304 E(BOND)=40.666 E(ANGL)=36.165 | | E(DIHE)=8.033 E(IMPR)=35.920 E(VDW )=25.802 E(ELEC)=53.534 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=3.572 | | 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 565108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4472.770 E(kin)=5273.529 temperature=378.271 | | Etotal =-9746.299 grad(E)=29.339 E(BOND)=1692.379 E(ANGL)=1484.078 | | E(DIHE)=2293.192 E(IMPR)=326.666 E(VDW )=364.503 E(ELEC)=-15963.763 | | E(HARM)=0.000 E(CDIH)=21.706 E(NCS )=0.000 E(NOE )=34.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4474.314 E(kin)=5232.530 temperature=375.330 | | Etotal =-9706.844 grad(E)=29.825 E(BOND)=1741.147 E(ANGL)=1488.050 | | E(DIHE)=2295.889 E(IMPR)=350.455 E(VDW )=335.609 E(ELEC)=-15963.112 | | E(HARM)=0.000 E(CDIH)=17.601 E(NCS )=0.000 E(NOE )=27.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.001 E(kin)=35.948 temperature=2.579 | | Etotal =44.668 grad(E)=0.270 E(BOND)=35.282 E(ANGL)=29.434 | | E(DIHE)=11.349 E(IMPR)=13.190 E(VDW )=22.036 E(ELEC)=54.173 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=5.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4351.634 E(kin)=5248.598 temperature=376.483 | | Etotal =-9600.232 grad(E)=30.014 E(BOND)=1756.123 E(ANGL)=1511.224 | | E(DIHE)=2288.747 E(IMPR)=371.872 E(VDW )=313.366 E(ELEC)=-15888.451 | | E(HARM)=0.000 E(CDIH)=18.376 E(NCS )=0.000 E(NOE )=28.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.434 E(kin)=43.516 temperature=3.121 | | Etotal =138.854 grad(E)=0.322 E(BOND)=40.368 E(ANGL)=37.805 | | E(DIHE)=10.557 E(IMPR)=33.875 E(VDW )=29.207 E(ELEC)=75.339 | | E(HARM)=0.000 E(CDIH)=4.565 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 | ------------------------------------------------------------------------------- NBONDS: found 568241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4615.488 E(kin)=5232.508 temperature=375.329 | | Etotal =-9847.996 grad(E)=29.660 E(BOND)=1749.082 E(ANGL)=1463.289 | | E(DIHE)=2271.525 E(IMPR)=338.531 E(VDW )=434.301 E(ELEC)=-16151.692 | | E(HARM)=0.000 E(CDIH)=18.897 E(NCS )=0.000 E(NOE )=28.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4512.562 E(kin)=5245.724 temperature=376.277 | | Etotal =-9758.286 grad(E)=29.798 E(BOND)=1742.084 E(ANGL)=1481.076 | | E(DIHE)=2285.874 E(IMPR)=343.946 E(VDW )=416.418 E(ELEC)=-16075.611 | | E(HARM)=0.000 E(CDIH)=15.720 E(NCS )=0.000 E(NOE )=32.208 | | 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)=58.221 E(kin)=37.263 temperature=2.673 | | Etotal =74.951 grad(E)=0.227 E(BOND)=35.627 E(ANGL)=22.119 | | E(DIHE)=11.166 E(IMPR)=13.426 E(VDW )=23.181 E(ELEC)=83.902 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=2.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4391.866 E(kin)=5247.880 temperature=376.431 | | Etotal =-9639.745 grad(E)=29.960 E(BOND)=1752.613 E(ANGL)=1503.687 | | E(DIHE)=2288.029 E(IMPR)=364.891 E(VDW )=339.129 E(ELEC)=-15935.241 | | E(HARM)=0.000 E(CDIH)=17.712 E(NCS )=0.000 E(NOE )=29.436 | | 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)=152.087 E(kin)=42.058 temperature=3.017 | | Etotal =143.348 grad(E)=0.315 E(BOND)=39.705 E(ANGL)=36.942 | | E(DIHE)=10.785 E(IMPR)=32.433 E(VDW )=52.586 E(ELEC)=112.182 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=4.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.04190 0.02618 0.01792 ang. mom. [amu A/ps] : 7881.11792-185240.62644 -8272.96618 kin. ener. [Kcal/mol] : 0.77194 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4834.878 E(kin)=4867.945 temperature=349.178 | | Etotal =-9702.823 grad(E)=29.579 E(BOND)=1714.047 E(ANGL)=1508.084 | | E(DIHE)=2271.525 E(IMPR)=473.943 E(VDW )=434.301 E(ELEC)=-16151.692 | | E(HARM)=0.000 E(CDIH)=18.897 E(NCS )=0.000 E(NOE )=28.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5257.113 E(kin)=4886.035 temperature=350.476 | | Etotal =-10143.147 grad(E)=28.655 E(BOND)=1634.419 E(ANGL)=1406.201 | | E(DIHE)=2272.351 E(IMPR)=343.015 E(VDW )=447.863 E(ELEC)=-16303.351 | | E(HARM)=0.000 E(CDIH)=24.229 E(NCS )=0.000 E(NOE )=32.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5066.762 E(kin)=4931.107 temperature=353.709 | | Etotal =-9997.869 grad(E)=28.969 E(BOND)=1674.736 E(ANGL)=1425.616 | | E(DIHE)=2271.711 E(IMPR)=365.173 E(VDW )=476.618 E(ELEC)=-16260.392 | | E(HARM)=0.000 E(CDIH)=15.213 E(NCS )=0.000 E(NOE )=33.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.109 E(kin)=31.474 temperature=2.258 | | Etotal =122.922 grad(E)=0.232 E(BOND)=39.747 E(ANGL)=36.048 | | E(DIHE)=4.708 E(IMPR)=33.905 E(VDW )=16.843 E(ELEC)=60.876 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=4.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5269.429 E(kin)=4916.324 temperature=352.649 | | Etotal =-10185.753 grad(E)=28.411 E(BOND)=1614.564 E(ANGL)=1389.937 | | E(DIHE)=2288.493 E(IMPR)=378.535 E(VDW )=393.918 E(ELEC)=-16298.398 | | E(HARM)=0.000 E(CDIH)=14.651 E(NCS )=0.000 E(NOE )=32.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5273.613 E(kin)=4881.511 temperature=350.152 | | Etotal =-10155.123 grad(E)=28.657 E(BOND)=1652.815 E(ANGL)=1392.868 | | E(DIHE)=2280.638 E(IMPR)=360.193 E(VDW )=411.951 E(ELEC)=-16298.766 | | E(HARM)=0.000 E(CDIH)=17.040 E(NCS )=0.000 E(NOE )=28.137 | | 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)=22.562 E(kin)=33.786 temperature=2.423 | | Etotal =36.730 grad(E)=0.123 E(BOND)=33.142 E(ANGL)=31.248 | | E(DIHE)=6.331 E(IMPR)=12.716 E(VDW )=16.194 E(ELEC)=26.720 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=4.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5170.187 E(kin)=4906.309 temperature=351.930 | | Etotal =-10076.496 grad(E)=28.813 E(BOND)=1663.776 E(ANGL)=1409.242 | | E(DIHE)=2276.174 E(IMPR)=362.683 E(VDW )=444.285 E(ELEC)=-16279.579 | | E(HARM)=0.000 E(CDIH)=16.127 E(NCS )=0.000 E(NOE )=30.797 | | 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 100 steps ----------------------- | E(kin)+E(total)=139.807 E(kin)=41.000 temperature=2.941 | | Etotal =120.049 grad(E)=0.242 E(BOND)=38.200 E(ANGL)=37.497 | | E(DIHE)=7.145 E(IMPR)=25.726 E(VDW )=36.310 E(ELEC)=50.775 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=5.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5329.232 E(kin)=4888.445 temperature=350.649 | | Etotal =-10217.677 grad(E)=28.406 E(BOND)=1603.979 E(ANGL)=1391.409 | | E(DIHE)=2291.143 E(IMPR)=343.262 E(VDW )=509.123 E(ELEC)=-16398.618 | | E(HARM)=0.000 E(CDIH)=13.899 E(NCS )=0.000 E(NOE )=28.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5291.920 E(kin)=4886.384 temperature=350.501 | | Etotal =-10178.304 grad(E)=28.663 E(BOND)=1652.513 E(ANGL)=1400.816 | | E(DIHE)=2286.926 E(IMPR)=339.827 E(VDW )=435.501 E(ELEC)=-16340.884 | | E(HARM)=0.000 E(CDIH)=17.109 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 50 steps ----------------------- | E(kin)+E(total)=19.501 E(kin)=27.749 temperature=1.990 | | Etotal =33.855 grad(E)=0.153 E(BOND)=27.059 E(ANGL)=20.987 | | E(DIHE)=7.139 E(IMPR)=14.656 E(VDW )=36.948 E(ELEC)=42.766 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=5.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5210.765 E(kin)=4899.667 temperature=351.454 | | Etotal =-10110.432 grad(E)=28.763 E(BOND)=1660.022 E(ANGL)=1406.433 | | E(DIHE)=2279.758 E(IMPR)=355.064 E(VDW )=441.357 E(ELEC)=-16300.014 | | E(HARM)=0.000 E(CDIH)=16.454 E(NCS )=0.000 E(NOE )=30.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.260 E(kin)=38.282 temperature=2.746 | | Etotal =110.874 grad(E)=0.228 E(BOND)=35.286 E(ANGL)=33.166 | | E(DIHE)=8.758 E(IMPR)=25.078 E(VDW )=36.758 E(ELEC)=56.245 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=5.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5464.003 E(kin)=4851.372 temperature=347.990 | | Etotal =-10315.375 grad(E)=28.890 E(BOND)=1650.990 E(ANGL)=1421.023 | | E(DIHE)=2281.377 E(IMPR)=328.148 E(VDW )=529.071 E(ELEC)=-16575.061 | | E(HARM)=0.000 E(CDIH)=17.854 E(NCS )=0.000 E(NOE )=31.222 | | 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)=-5379.069 E(kin)=4896.035 temperature=351.193 | | Etotal =-10275.105 grad(E)=28.554 E(BOND)=1644.310 E(ANGL)=1402.957 | | E(DIHE)=2293.526 E(IMPR)=321.531 E(VDW )=508.251 E(ELEC)=-16492.971 | | E(HARM)=0.000 E(CDIH)=16.956 E(NCS )=0.000 E(NOE )=30.335 | | 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)=54.843 E(kin)=31.939 temperature=2.291 | | Etotal =66.585 grad(E)=0.227 E(BOND)=34.335 E(ANGL)=27.135 | | E(DIHE)=7.158 E(IMPR)=9.875 E(VDW )=16.285 E(ELEC)=48.959 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=2.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5252.841 E(kin)=4898.759 temperature=351.389 | | Etotal =-10151.600 grad(E)=28.711 E(BOND)=1656.094 E(ANGL)=1405.564 | | E(DIHE)=2283.200 E(IMPR)=346.681 E(VDW )=458.080 E(ELEC)=-16348.253 | | E(HARM)=0.000 E(CDIH)=16.580 E(NCS )=0.000 E(NOE )=30.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.651 E(kin)=36.833 temperature=2.642 | | Etotal =124.148 grad(E)=0.245 E(BOND)=35.705 E(ANGL)=31.801 | | E(DIHE)=10.290 E(IMPR)=26.587 E(VDW )=43.803 E(ELEC)=99.765 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=4.734 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : -0.04045 0.00021 -0.02733 ang. mom. [amu A/ps] :-178193.99877 -95569.66593 -21540.46648 kin. ener. [Kcal/mol] : 0.66610 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5726.890 E(kin)=4442.204 temperature=318.640 | | Etotal =-10169.094 grad(E)=28.966 E(BOND)=1621.263 E(ANGL)=1465.773 | | E(DIHE)=2281.377 E(IMPR)=459.407 E(VDW )=529.071 E(ELEC)=-16575.061 | | E(HARM)=0.000 E(CDIH)=17.854 E(NCS )=0.000 E(NOE )=31.222 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6055.680 E(kin)=4614.449 temperature=330.995 | | Etotal =-10670.130 grad(E)=27.856 E(BOND)=1590.978 E(ANGL)=1301.456 | | E(DIHE)=2295.356 E(IMPR)=311.408 E(VDW )=483.038 E(ELEC)=-16693.190 | | E(HARM)=0.000 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=27.375 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5931.699 E(kin)=4574.129 temperature=328.103 | | Etotal =-10505.828 grad(E)=28.427 E(BOND)=1611.143 E(ANGL)=1350.246 | | E(DIHE)=2289.404 E(IMPR)=342.705 E(VDW )=465.583 E(ELEC)=-16614.448 | | E(HARM)=0.000 E(CDIH)=19.807 E(NCS )=0.000 E(NOE )=29.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.200 E(kin)=40.317 temperature=2.892 | | Etotal =103.270 grad(E)=0.292 E(BOND)=27.171 E(ANGL)=28.362 | | E(DIHE)=8.353 E(IMPR)=28.029 E(VDW )=34.061 E(ELEC)=41.317 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=1.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6152.726 E(kin)=4559.972 temperature=327.088 | | Etotal =-10712.698 grad(E)=27.959 E(BOND)=1613.257 E(ANGL)=1311.376 | | E(DIHE)=2306.229 E(IMPR)=312.209 E(VDW )=520.556 E(ELEC)=-16836.633 | | E(HARM)=0.000 E(CDIH)=21.062 E(NCS )=0.000 E(NOE )=39.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6108.439 E(kin)=4541.963 temperature=325.796 | | Etotal =-10650.401 grad(E)=28.221 E(BOND)=1605.689 E(ANGL)=1319.148 | | E(DIHE)=2299.365 E(IMPR)=303.231 E(VDW )=471.590 E(ELEC)=-16696.667 | | E(HARM)=0.000 E(CDIH)=17.854 E(NCS )=0.000 E(NOE )=29.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.891 E(kin)=23.385 temperature=1.677 | | Etotal =29.530 grad(E)=0.178 E(BOND)=23.004 E(ANGL)=26.408 | | E(DIHE)=7.067 E(IMPR)=8.406 E(VDW )=28.904 E(ELEC)=53.018 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=3.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6020.069 E(kin)=4558.046 temperature=326.949 | | Etotal =-10578.115 grad(E)=28.324 E(BOND)=1608.416 E(ANGL)=1334.697 | | E(DIHE)=2294.384 E(IMPR)=322.968 E(VDW )=468.587 E(ELEC)=-16655.558 | | E(HARM)=0.000 E(CDIH)=18.830 E(NCS )=0.000 E(NOE )=29.561 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.404 E(kin)=36.672 temperature=2.630 | | Etotal =104.851 grad(E)=0.263 E(BOND)=25.321 E(ANGL)=31.506 | | E(DIHE)=9.201 E(IMPR)=28.595 E(VDW )=31.730 E(ELEC)=62.841 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=2.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6219.560 E(kin)=4550.524 temperature=326.410 | | Etotal =-10770.084 grad(E)=27.895 E(BOND)=1594.983 E(ANGL)=1294.874 | | E(DIHE)=2288.548 E(IMPR)=304.454 E(VDW )=495.319 E(ELEC)=-16801.132 | | E(HARM)=0.000 E(CDIH)=21.479 E(NCS )=0.000 E(NOE )=31.391 | | 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)=-6168.964 E(kin)=4539.220 temperature=325.599 | | Etotal =-10708.184 grad(E)=28.119 E(BOND)=1590.892 E(ANGL)=1297.113 | | E(DIHE)=2310.688 E(IMPR)=315.375 E(VDW )=505.851 E(ELEC)=-16778.947 | | E(HARM)=0.000 E(CDIH)=22.740 E(NCS )=0.000 E(NOE )=28.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.490 E(kin)=30.996 temperature=2.223 | | Etotal =41.842 grad(E)=0.256 E(BOND)=28.430 E(ANGL)=32.691 | | E(DIHE)=12.449 E(IMPR)=11.831 E(VDW )=22.623 E(ELEC)=22.360 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=2.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6069.701 E(kin)=4551.771 temperature=326.499 | | Etotal =-10621.471 grad(E)=28.256 E(BOND)=1602.574 E(ANGL)=1322.169 | | E(DIHE)=2299.819 E(IMPR)=320.437 E(VDW )=481.008 E(ELEC)=-16696.687 | | E(HARM)=0.000 E(CDIH)=20.134 E(NCS )=0.000 E(NOE )=29.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.215 E(kin)=35.994 temperature=2.582 | | Etotal =108.038 grad(E)=0.278 E(BOND)=27.660 E(ANGL)=36.495 | | E(DIHE)=12.929 E(IMPR)=24.589 E(VDW )=33.917 E(ELEC)=78.630 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=2.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6265.067 E(kin)=4546.107 temperature=326.093 | | Etotal =-10811.174 grad(E)=27.904 E(BOND)=1609.605 E(ANGL)=1280.807 | | E(DIHE)=2297.424 E(IMPR)=315.004 E(VDW )=592.195 E(ELEC)=-16958.996 | | E(HARM)=0.000 E(CDIH)=17.270 E(NCS )=0.000 E(NOE )=35.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6256.549 E(kin)=4536.028 temperature=325.370 | | Etotal =-10792.577 grad(E)=28.019 E(BOND)=1592.783 E(ANGL)=1284.264 | | E(DIHE)=2308.623 E(IMPR)=293.786 E(VDW )=537.169 E(ELEC)=-16859.729 | | E(HARM)=0.000 E(CDIH)=19.914 E(NCS )=0.000 E(NOE )=30.614 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.112 E(kin)=26.877 temperature=1.928 | | Etotal =25.761 grad(E)=0.140 E(BOND)=27.969 E(ANGL)=24.085 | | E(DIHE)=7.396 E(IMPR)=11.597 E(VDW )=38.662 E(ELEC)=47.169 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=3.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6116.413 E(kin)=4547.835 temperature=326.217 | | Etotal =-10664.248 grad(E)=28.196 E(BOND)=1600.127 E(ANGL)=1312.693 | | E(DIHE)=2302.020 E(IMPR)=313.774 E(VDW )=495.048 E(ELEC)=-16737.448 | | E(HARM)=0.000 E(CDIH)=20.079 E(NCS )=0.000 E(NOE )=29.460 | | 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 200 steps ----------------------- | E(kin)+E(total)=133.410 E(kin)=34.623 temperature=2.483 | | Etotal =120.040 grad(E)=0.271 E(BOND)=28.060 E(ANGL)=37.594 | | E(DIHE)=12.393 E(IMPR)=24.905 E(VDW )=42.753 E(ELEC)=100.883 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=3.283 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : -0.01450 -0.03360 0.01586 ang. mom. [amu A/ps] : 259080.59061 33254.97400 70676.53311 kin. ener. [Kcal/mol] : 0.44468 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6471.589 E(kin)=4205.418 temperature=301.655 | | Etotal =-10677.007 grad(E)=28.098 E(BOND)=1579.972 E(ANGL)=1321.571 | | E(DIHE)=2297.424 E(IMPR)=438.041 E(VDW )=592.195 E(ELEC)=-16958.996 | | E(HARM)=0.000 E(CDIH)=17.270 E(NCS )=0.000 E(NOE )=35.515 | | 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 580461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6870.395 E(kin)=4196.923 temperature=301.046 | | Etotal =-11067.318 grad(E)=27.302 E(BOND)=1543.854 E(ANGL)=1235.076 | | E(DIHE)=2310.965 E(IMPR)=302.126 E(VDW )=597.129 E(ELEC)=-17110.383 | | E(HARM)=0.000 E(CDIH)=28.444 E(NCS )=0.000 E(NOE )=25.471 | | 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)=-6752.890 E(kin)=4230.696 temperature=303.468 | | Etotal =-10983.586 grad(E)=27.364 E(BOND)=1559.340 E(ANGL)=1232.406 | | E(DIHE)=2309.342 E(IMPR)=314.015 E(VDW )=572.016 E(ELEC)=-17024.958 | | E(HARM)=0.000 E(CDIH)=22.381 E(NCS )=0.000 E(NOE )=31.873 | | 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)=138.850 E(kin)=49.536 temperature=3.553 | | Etotal =113.664 grad(E)=0.276 E(BOND)=35.425 E(ANGL)=26.589 | | E(DIHE)=5.469 E(IMPR)=33.265 E(VDW )=18.535 E(ELEC)=31.703 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=4.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7038.210 E(kin)=4196.422 temperature=301.010 | | Etotal =-11234.632 grad(E)=26.901 E(BOND)=1559.811 E(ANGL)=1204.546 | | E(DIHE)=2295.052 E(IMPR)=292.012 E(VDW )=582.660 E(ELEC)=-17220.843 | | E(HARM)=0.000 E(CDIH)=19.781 E(NCS )=0.000 E(NOE )=32.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6974.758 E(kin)=4202.944 temperature=301.478 | | Etotal =-11177.703 grad(E)=26.992 E(BOND)=1528.769 E(ANGL)=1216.869 | | E(DIHE)=2311.017 E(IMPR)=293.116 E(VDW )=579.692 E(ELEC)=-17156.359 | | E(HARM)=0.000 E(CDIH)=19.645 E(NCS )=0.000 E(NOE )=29.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.106 E(kin)=20.325 temperature=1.458 | | Etotal =41.682 grad(E)=0.170 E(BOND)=23.427 E(ANGL)=19.632 | | E(DIHE)=8.268 E(IMPR)=8.072 E(VDW )=19.511 E(ELEC)=31.568 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=3.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6863.824 E(kin)=4216.820 temperature=302.473 | | Etotal =-11080.644 grad(E)=27.178 E(BOND)=1544.055 E(ANGL)=1224.637 | | E(DIHE)=2310.179 E(IMPR)=303.565 E(VDW )=575.854 E(ELEC)=-17090.659 | | E(HARM)=0.000 E(CDIH)=21.013 E(NCS )=0.000 E(NOE )=30.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.840 E(kin)=40.324 temperature=2.892 | | Etotal =129.417 grad(E)=0.295 E(BOND)=33.698 E(ANGL)=24.628 | | E(DIHE)=7.060 E(IMPR)=26.364 E(VDW )=19.412 E(ELEC)=72.920 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=4.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7083.838 E(kin)=4170.675 temperature=299.163 | | Etotal =-11254.513 grad(E)=26.814 E(BOND)=1541.550 E(ANGL)=1200.288 | | E(DIHE)=2296.414 E(IMPR)=296.710 E(VDW )=566.760 E(ELEC)=-17202.145 | | E(HARM)=0.000 E(CDIH)=19.215 E(NCS )=0.000 E(NOE )=26.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7065.449 E(kin)=4187.364 temperature=300.360 | | Etotal =-11252.814 grad(E)=26.854 E(BOND)=1526.571 E(ANGL)=1217.238 | | E(DIHE)=2288.459 E(IMPR)=301.128 E(VDW )=596.490 E(ELEC)=-17234.179 | | E(HARM)=0.000 E(CDIH)=17.733 E(NCS )=0.000 E(NOE )=33.747 | | 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)=12.893 E(kin)=23.099 temperature=1.657 | | Etotal =23.770 grad(E)=0.130 E(BOND)=16.092 E(ANGL)=16.965 | | E(DIHE)=5.106 E(IMPR)=9.514 E(VDW )=10.677 E(ELEC)=14.558 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=4.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6931.033 E(kin)=4207.002 temperature=301.769 | | Etotal =-11138.034 grad(E)=27.070 E(BOND)=1538.227 E(ANGL)=1222.171 | | E(DIHE)=2302.939 E(IMPR)=302.753 E(VDW )=582.733 E(ELEC)=-17138.499 | | E(HARM)=0.000 E(CDIH)=19.920 E(NCS )=0.000 E(NOE )=31.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.396 E(kin)=38.140 temperature=2.736 | | Etotal =133.945 grad(E)=0.295 E(BOND)=30.187 E(ANGL)=22.638 | | E(DIHE)=12.114 E(IMPR)=22.246 E(VDW )=19.592 E(ELEC)=90.515 | | E(HARM)=0.000 E(CDIH)=3.964 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 | ------------------------------------------------------------------------------- NBONDS: found 583408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7119.399 E(kin)=4178.029 temperature=299.691 | | Etotal =-11297.428 grad(E)=26.858 E(BOND)=1529.394 E(ANGL)=1185.487 | | E(DIHE)=2283.671 E(IMPR)=301.715 E(VDW )=596.922 E(ELEC)=-17251.625 | | E(HARM)=0.000 E(CDIH)=16.083 E(NCS )=0.000 E(NOE )=40.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7116.991 E(kin)=4186.750 temperature=300.316 | | Etotal =-11303.741 grad(E)=26.779 E(BOND)=1510.187 E(ANGL)=1197.875 | | E(DIHE)=2289.876 E(IMPR)=307.855 E(VDW )=600.729 E(ELEC)=-17261.163 | | E(HARM)=0.000 E(CDIH)=18.501 E(NCS )=0.000 E(NOE )=32.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.376 E(kin)=23.152 temperature=1.661 | | Etotal =25.551 grad(E)=0.142 E(BOND)=22.727 E(ANGL)=22.614 | | E(DIHE)=4.289 E(IMPR)=9.560 E(VDW )=26.803 E(ELEC)=45.654 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=3.508 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6977.522 E(kin)=4201.939 temperature=301.406 | | Etotal =-11179.461 grad(E)=26.997 E(BOND)=1531.217 E(ANGL)=1216.097 | | E(DIHE)=2299.673 E(IMPR)=304.029 E(VDW )=587.232 E(ELEC)=-17169.165 | | E(HARM)=0.000 E(CDIH)=19.565 E(NCS )=0.000 E(NOE )=31.892 | | 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 200 steps ----------------------- | E(kin)+E(total)=157.868 E(kin)=36.082 temperature=2.588 | | Etotal =136.995 grad(E)=0.294 E(BOND)=30.984 E(ANGL)=24.957 | | E(DIHE)=12.110 E(IMPR)=19.972 E(VDW )=22.983 E(ELEC)=97.401 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=4.270 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00946 -0.00141 0.02854 ang. mom. [amu A/ps] : -91076.94427 -85161.33872 17227.33401 kin. ener. [Kcal/mol] : 0.25322 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7410.292 E(kin)=3775.369 temperature=270.808 | | Etotal =-11185.661 grad(E)=27.128 E(BOND)=1503.805 E(ANGL)=1226.407 | | E(DIHE)=2283.671 E(IMPR)=398.149 E(VDW )=596.922 E(ELEC)=-17251.625 | | E(HARM)=0.000 E(CDIH)=16.083 E(NCS )=0.000 E(NOE )=40.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7785.887 E(kin)=3810.657 temperature=273.339 | | Etotal =-11596.543 grad(E)=25.876 E(BOND)=1463.912 E(ANGL)=1103.959 | | E(DIHE)=2296.797 E(IMPR)=292.335 E(VDW )=630.643 E(ELEC)=-17441.696 | | E(HARM)=0.000 E(CDIH)=20.729 E(NCS )=0.000 E(NOE )=36.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7670.422 E(kin)=3879.654 temperature=278.288 | | Etotal =-11550.076 grad(E)=26.083 E(BOND)=1435.962 E(ANGL)=1137.726 | | E(DIHE)=2287.279 E(IMPR)=301.302 E(VDW )=618.877 E(ELEC)=-17380.707 | | E(HARM)=0.000 E(CDIH)=15.753 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)=133.151 E(kin)=44.335 temperature=3.180 | | Etotal =107.223 grad(E)=0.264 E(BOND)=27.422 E(ANGL)=35.506 | | E(DIHE)=6.641 E(IMPR)=24.826 E(VDW )=18.156 E(ELEC)=48.317 | | E(HARM)=0.000 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=5.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7853.099 E(kin)=3844.639 temperature=275.777 | | Etotal =-11697.738 grad(E)=25.604 E(BOND)=1429.555 E(ANGL)=1137.317 | | E(DIHE)=2300.761 E(IMPR)=280.599 E(VDW )=575.666 E(ELEC)=-17472.291 | | E(HARM)=0.000 E(CDIH)=19.148 E(NCS )=0.000 E(NOE )=31.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7812.964 E(kin)=3842.327 temperature=275.611 | | Etotal =-11655.291 grad(E)=25.876 E(BOND)=1417.742 E(ANGL)=1128.204 | | E(DIHE)=2298.491 E(IMPR)=280.989 E(VDW )=565.542 E(ELEC)=-17392.325 | | E(HARM)=0.000 E(CDIH)=14.053 E(NCS )=0.000 E(NOE )=32.012 | | 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)=32.575 E(kin)=28.018 temperature=2.010 | | Etotal =41.892 grad(E)=0.202 E(BOND)=26.025 E(ANGL)=20.481 | | E(DIHE)=5.669 E(IMPR)=10.557 E(VDW )=24.053 E(ELEC)=24.701 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=2.920 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7741.693 E(kin)=3860.990 temperature=276.949 | | Etotal =-11602.683 grad(E)=25.980 E(BOND)=1426.852 E(ANGL)=1132.965 | | E(DIHE)=2292.885 E(IMPR)=291.146 E(VDW )=592.210 E(ELEC)=-17386.516 | | E(HARM)=0.000 E(CDIH)=14.903 E(NCS )=0.000 E(NOE )=32.872 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.311 E(kin)=41.517 temperature=2.978 | | Etotal =96.920 grad(E)=0.257 E(BOND)=28.242 E(ANGL)=29.372 | | E(DIHE)=8.340 E(IMPR)=21.611 E(VDW )=34.136 E(ELEC)=38.808 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=4.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7974.273 E(kin)=3815.881 temperature=273.714 | | Etotal =-11790.154 grad(E)=25.698 E(BOND)=1416.795 E(ANGL)=1131.171 | | E(DIHE)=2287.627 E(IMPR)=286.397 E(VDW )=692.603 E(ELEC)=-17656.326 | | E(HARM)=0.000 E(CDIH)=20.969 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7917.053 E(kin)=3848.756 temperature=276.072 | | Etotal =-11765.809 grad(E)=25.681 E(BOND)=1408.935 E(ANGL)=1113.785 | | E(DIHE)=2301.312 E(IMPR)=276.461 E(VDW )=640.504 E(ELEC)=-17553.884 | | E(HARM)=0.000 E(CDIH)=18.419 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)=36.955 E(kin)=27.121 temperature=1.945 | | Etotal =42.339 grad(E)=0.279 E(BOND)=32.126 E(ANGL)=19.446 | | E(DIHE)=10.128 E(IMPR)=7.065 E(VDW )=25.750 E(ELEC)=44.805 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=2.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7800.146 E(kin)=3856.912 temperature=276.657 | | Etotal =-11657.058 grad(E)=25.880 E(BOND)=1420.879 E(ANGL)=1126.572 | | E(DIHE)=2295.694 E(IMPR)=286.251 E(VDW )=608.308 E(ELEC)=-17442.305 | | E(HARM)=0.000 E(CDIH)=16.075 E(NCS )=0.000 E(NOE )=31.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.149 E(kin)=37.783 temperature=2.710 | | Etotal =113.018 grad(E)=0.300 E(BOND)=30.775 E(ANGL)=27.981 | | E(DIHE)=9.815 E(IMPR)=19.389 E(VDW )=38.938 E(ELEC)=88.871 | | E(HARM)=0.000 E(CDIH)=3.739 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 | ------------------------------------------------------------------------------- NBONDS: found 588093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7963.571 E(kin)=3841.330 temperature=275.539 | | Etotal =-11804.902 grad(E)=25.698 E(BOND)=1402.758 E(ANGL)=1122.461 | | E(DIHE)=2286.720 E(IMPR)=265.917 E(VDW )=770.565 E(ELEC)=-17697.709 | | E(HARM)=0.000 E(CDIH)=14.641 E(NCS )=0.000 E(NOE )=29.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7957.719 E(kin)=3833.274 temperature=274.961 | | Etotal =-11790.992 grad(E)=25.606 E(BOND)=1413.210 E(ANGL)=1112.766 | | E(DIHE)=2284.613 E(IMPR)=277.764 E(VDW )=752.607 E(ELEC)=-17680.905 | | E(HARM)=0.000 E(CDIH)=17.093 E(NCS )=0.000 E(NOE )=31.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.969 E(kin)=26.040 temperature=1.868 | | Etotal =26.484 grad(E)=0.219 E(BOND)=28.888 E(ANGL)=24.606 | | E(DIHE)=8.136 E(IMPR)=9.795 E(VDW )=27.664 E(ELEC)=26.299 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=1.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7839.539 E(kin)=3851.002 temperature=276.233 | | Etotal =-11690.542 grad(E)=25.812 E(BOND)=1418.962 E(ANGL)=1123.120 | | E(DIHE)=2292.924 E(IMPR)=284.129 E(VDW )=644.383 E(ELEC)=-17501.955 | | E(HARM)=0.000 E(CDIH)=16.329 E(NCS )=0.000 E(NOE )=31.566 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.869 E(kin)=36.673 temperature=2.631 | | Etotal =114.537 grad(E)=0.306 E(BOND)=30.496 E(ANGL)=27.827 | | E(DIHE)=10.575 E(IMPR)=17.873 E(VDW )=72.337 E(ELEC)=129.502 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=3.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.02882 0.03720 -0.01256 ang. mom. [amu A/ps] : 72065.92369 125382.03364 -41090.91513 kin. ener. [Kcal/mol] : 0.66305 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8235.831 E(kin)=3471.039 temperature=248.978 | | Etotal =-11706.870 grad(E)=26.168 E(BOND)=1379.707 E(ANGL)=1158.790 | | E(DIHE)=2286.720 E(IMPR)=350.671 E(VDW )=770.565 E(ELEC)=-17697.709 | | E(HARM)=0.000 E(CDIH)=14.641 E(NCS )=0.000 E(NOE )=29.745 | | 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 590531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8657.344 E(kin)=3491.096 temperature=250.417 | | Etotal =-12148.440 grad(E)=24.918 E(BOND)=1330.587 E(ANGL)=1038.486 | | E(DIHE)=2285.060 E(IMPR)=281.188 E(VDW )=684.673 E(ELEC)=-17817.073 | | E(HARM)=0.000 E(CDIH)=16.120 E(NCS )=0.000 E(NOE )=32.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8513.071 E(kin)=3536.588 temperature=253.680 | | Etotal =-12049.659 grad(E)=25.233 E(BOND)=1348.406 E(ANGL)=1051.815 | | E(DIHE)=2285.444 E(IMPR)=280.895 E(VDW )=702.122 E(ELEC)=-17766.805 | | E(HARM)=0.000 E(CDIH)=16.216 E(NCS )=0.000 E(NOE )=32.248 | | 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 50 steps ----------------------- | E(kin)+E(total)=139.460 E(kin)=41.894 temperature=3.005 | | Etotal =115.601 grad(E)=0.340 E(BOND)=33.417 E(ANGL)=32.357 | | E(DIHE)=3.917 E(IMPR)=14.759 E(VDW )=31.429 E(ELEC)=43.895 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=4.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8734.525 E(kin)=3509.136 temperature=251.711 | | Etotal =-12243.661 grad(E)=24.363 E(BOND)=1342.084 E(ANGL)=1010.550 | | E(DIHE)=2306.135 E(IMPR)=258.924 E(VDW )=681.473 E(ELEC)=-17891.527 | | E(HARM)=0.000 E(CDIH)=16.803 E(NCS )=0.000 E(NOE )=31.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8706.291 E(kin)=3494.751 temperature=250.679 | | Etotal =-12201.042 grad(E)=24.856 E(BOND)=1323.499 E(ANGL)=1039.528 | | E(DIHE)=2298.110 E(IMPR)=262.562 E(VDW )=696.734 E(ELEC)=-17865.588 | | E(HARM)=0.000 E(CDIH)=16.093 E(NCS )=0.000 E(NOE )=28.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.445 E(kin)=24.704 temperature=1.772 | | Etotal =36.340 grad(E)=0.253 E(BOND)=22.968 E(ANGL)=16.531 | | E(DIHE)=7.494 E(IMPR)=14.134 E(VDW )=21.261 E(ELEC)=45.851 | | E(HARM)=0.000 E(CDIH)=2.841 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 100 steps ----------------------------- | E(kin)+E(total)=-8609.681 E(kin)=3515.669 temperature=252.180 | | Etotal =-12125.351 grad(E)=25.045 E(BOND)=1335.953 E(ANGL)=1045.672 | | E(DIHE)=2291.777 E(IMPR)=271.728 E(VDW )=699.428 E(ELEC)=-17816.196 | | E(HARM)=0.000 E(CDIH)=16.155 E(NCS )=0.000 E(NOE )=30.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.830 E(kin)=40.253 temperature=2.887 | | Etotal =114.330 grad(E)=0.354 E(BOND)=31.261 E(ANGL)=26.417 | | E(DIHE)=8.710 E(IMPR)=17.112 E(VDW )=26.966 E(ELEC)=66.739 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=3.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8764.547 E(kin)=3523.557 temperature=252.745 | | Etotal =-12288.104 grad(E)=24.414 E(BOND)=1336.368 E(ANGL)=979.186 | | E(DIHE)=2315.017 E(IMPR)=264.837 E(VDW )=861.553 E(ELEC)=-18085.840 | | E(HARM)=0.000 E(CDIH)=14.388 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8757.680 E(kin)=3489.454 temperature=250.299 | | Etotal =-12247.133 grad(E)=24.803 E(BOND)=1321.210 E(ANGL)=1031.372 | | E(DIHE)=2306.140 E(IMPR)=262.215 E(VDW )=743.571 E(ELEC)=-17954.590 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=29.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.984 E(kin)=29.713 temperature=2.131 | | Etotal =32.823 grad(E)=0.357 E(BOND)=25.852 E(ANGL)=19.831 | | E(DIHE)=4.710 E(IMPR)=10.540 E(VDW )=73.057 E(ELEC)=77.973 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=3.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8659.014 E(kin)=3506.931 temperature=251.553 | | Etotal =-12165.945 grad(E)=24.964 E(BOND)=1331.038 E(ANGL)=1040.905 | | E(DIHE)=2296.565 E(IMPR)=268.557 E(VDW )=714.143 E(ELEC)=-17862.328 | | E(HARM)=0.000 E(CDIH)=15.392 E(NCS )=0.000 E(NOE )=29.782 | | 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)=134.118 E(kin)=39.079 temperature=2.803 | | Etotal =111.216 grad(E)=0.373 E(BOND)=30.374 E(ANGL)=25.333 | | E(DIHE)=10.189 E(IMPR)=15.886 E(VDW )=51.932 E(ELEC)=96.188 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=3.694 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 592035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8838.572 E(kin)=3470.421 temperature=248.934 | | Etotal =-12308.993 grad(E)=24.756 E(BOND)=1364.732 E(ANGL)=1014.028 | | E(DIHE)=2290.090 E(IMPR)=248.748 E(VDW )=828.382 E(ELEC)=-18100.249 | | E(HARM)=0.000 E(CDIH)=11.807 E(NCS )=0.000 E(NOE )=33.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8820.558 E(kin)=3493.815 temperature=250.612 | | Etotal =-12314.373 grad(E)=24.693 E(BOND)=1323.382 E(ANGL)=1016.607 | | E(DIHE)=2299.893 E(IMPR)=259.061 E(VDW )=815.789 E(ELEC)=-18076.202 | | E(HARM)=0.000 E(CDIH)=16.005 E(NCS )=0.000 E(NOE )=31.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.685 E(kin)=24.790 temperature=1.778 | | Etotal =37.079 grad(E)=0.283 E(BOND)=23.436 E(ANGL)=17.091 | | E(DIHE)=6.658 E(IMPR)=9.098 E(VDW )=19.432 E(ELEC)=33.594 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=2.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8699.400 E(kin)=3503.652 temperature=251.317 | | Etotal =-12203.052 grad(E)=24.896 E(BOND)=1329.124 E(ANGL)=1034.831 | | E(DIHE)=2297.397 E(IMPR)=266.183 E(VDW )=739.554 E(ELEC)=-17915.796 | | E(HARM)=0.000 E(CDIH)=15.546 E(NCS )=0.000 E(NOE )=30.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.629 E(kin)=36.487 temperature=2.617 | | Etotal =117.266 grad(E)=0.371 E(BOND)=28.986 E(ANGL)=25.789 | | E(DIHE)=9.540 E(IMPR)=15.062 E(VDW )=63.674 E(ELEC)=125.690 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=3.524 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00013 0.00784 0.01290 ang. mom. [amu A/ps] : 165898.57540 -78631.38875 -19309.34257 kin. ener. [Kcal/mol] : 0.06370 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9105.076 E(kin)=3115.092 temperature=223.446 | | Etotal =-12220.168 grad(E)=25.459 E(BOND)=1341.625 E(ANGL)=1049.172 | | E(DIHE)=2290.090 E(IMPR)=325.536 E(VDW )=828.382 E(ELEC)=-18100.249 | | E(HARM)=0.000 E(CDIH)=11.807 E(NCS )=0.000 E(NOE )=33.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9539.704 E(kin)=3190.145 temperature=228.830 | | Etotal =-12729.849 grad(E)=24.014 E(BOND)=1253.735 E(ANGL)=927.457 | | E(DIHE)=2305.815 E(IMPR)=254.390 E(VDW )=812.399 E(ELEC)=-18324.863 | | E(HARM)=0.000 E(CDIH)=11.121 E(NCS )=0.000 E(NOE )=30.097 | | 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)=-9368.560 E(kin)=3191.071 temperature=228.896 | | Etotal =-12559.630 grad(E)=24.457 E(BOND)=1275.330 E(ANGL)=966.968 | | E(DIHE)=2293.821 E(IMPR)=253.780 E(VDW )=803.055 E(ELEC)=-18201.018 | | E(HARM)=0.000 E(CDIH)=15.668 E(NCS )=0.000 E(NOE )=32.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.045 E(kin)=29.309 temperature=2.102 | | Etotal =119.404 grad(E)=0.303 E(BOND)=21.945 E(ANGL)=36.098 | | E(DIHE)=6.235 E(IMPR)=12.004 E(VDW )=17.191 E(ELEC)=59.601 | | E(HARM)=0.000 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=5.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9641.466 E(kin)=3155.710 temperature=226.360 | | Etotal =-12797.176 grad(E)=23.655 E(BOND)=1279.955 E(ANGL)=907.059 | | E(DIHE)=2285.972 E(IMPR)=230.043 E(VDW )=819.199 E(ELEC)=-18371.041 | | E(HARM)=0.000 E(CDIH)=13.968 E(NCS )=0.000 E(NOE )=37.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9589.776 E(kin)=3147.966 temperature=225.804 | | Etotal =-12737.742 grad(E)=24.014 E(BOND)=1259.041 E(ANGL)=933.392 | | E(DIHE)=2288.811 E(IMPR)=249.819 E(VDW )=819.105 E(ELEC)=-18336.275 | | E(HARM)=0.000 E(CDIH)=14.090 E(NCS )=0.000 E(NOE )=34.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.203 E(kin)=18.330 temperature=1.315 | | Etotal =30.311 grad(E)=0.214 E(BOND)=21.342 E(ANGL)=12.787 | | E(DIHE)=7.308 E(IMPR)=10.132 E(VDW )=12.205 E(ELEC)=15.159 | | E(HARM)=0.000 E(CDIH)=2.315 E(NCS )=0.000 E(NOE )=3.583 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9479.168 E(kin)=3169.518 temperature=227.350 | | Etotal =-12648.686 grad(E)=24.235 E(BOND)=1267.185 E(ANGL)=950.180 | | E(DIHE)=2291.316 E(IMPR)=251.799 E(VDW )=811.080 E(ELEC)=-18268.646 | | E(HARM)=0.000 E(CDIH)=14.879 E(NCS )=0.000 E(NOE )=33.520 | | 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 100 steps ----------------------- | E(kin)+E(total)=147.889 E(kin)=32.588 temperature=2.338 | | Etotal =124.575 grad(E)=0.343 E(BOND)=23.127 E(ANGL)=31.861 | | E(DIHE)=7.240 E(IMPR)=11.283 E(VDW )=16.930 E(ELEC)=80.403 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=4.809 | | 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 595956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9640.814 E(kin)=3161.837 temperature=226.799 | | Etotal =-12802.650 grad(E)=24.167 E(BOND)=1282.817 E(ANGL)=943.196 | | E(DIHE)=2280.546 E(IMPR)=227.674 E(VDW )=844.373 E(ELEC)=-18427.506 | | E(HARM)=0.000 E(CDIH)=16.660 E(NCS )=0.000 E(NOE )=29.590 | | 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)=-9620.864 E(kin)=3137.680 temperature=225.066 | | Etotal =-12758.544 grad(E)=24.000 E(BOND)=1262.121 E(ANGL)=936.266 | | E(DIHE)=2282.496 E(IMPR)=242.823 E(VDW )=873.331 E(ELEC)=-18401.798 | | E(HARM)=0.000 E(CDIH)=16.158 E(NCS )=0.000 E(NOE )=30.058 | | 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)=14.790 E(kin)=27.923 temperature=2.003 | | Etotal =31.056 grad(E)=0.290 E(BOND)=25.211 E(ANGL)=12.089 | | E(DIHE)=3.592 E(IMPR)=8.858 E(VDW )=16.785 E(ELEC)=27.380 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=2.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9526.400 E(kin)=3158.906 temperature=226.589 | | Etotal =-12685.306 grad(E)=24.157 E(BOND)=1265.497 E(ANGL)=945.542 | | E(DIHE)=2288.376 E(IMPR)=248.807 E(VDW )=831.830 E(ELEC)=-18313.030 | | E(HARM)=0.000 E(CDIH)=15.305 E(NCS )=0.000 E(NOE )=32.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.259 E(kin)=34.542 temperature=2.478 | | Etotal =115.540 grad(E)=0.345 E(BOND)=23.961 E(ANGL)=27.722 | | E(DIHE)=7.519 E(IMPR)=11.355 E(VDW )=33.855 E(ELEC)=92.193 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=4.429 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9728.431 E(kin)=3114.590 temperature=223.410 | | Etotal =-12843.021 grad(E)=23.904 E(BOND)=1257.618 E(ANGL)=935.060 | | E(DIHE)=2292.069 E(IMPR)=246.067 E(VDW )=894.597 E(ELEC)=-18512.040 | | E(HARM)=0.000 E(CDIH)=11.337 E(NCS )=0.000 E(NOE )=32.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9703.086 E(kin)=3146.308 temperature=225.685 | | Etotal =-12849.394 grad(E)=23.808 E(BOND)=1250.923 E(ANGL)=918.799 | | E(DIHE)=2286.441 E(IMPR)=241.060 E(VDW )=854.119 E(ELEC)=-18449.254 | | E(HARM)=0.000 E(CDIH)=16.083 E(NCS )=0.000 E(NOE )=32.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.970 E(kin)=23.364 temperature=1.676 | | Etotal =25.905 grad(E)=0.243 E(BOND)=25.329 E(ANGL)=14.750 | | E(DIHE)=6.100 E(IMPR)=7.729 E(VDW )=18.134 E(ELEC)=36.205 | | E(HARM)=0.000 E(CDIH)=2.567 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9570.571 E(kin)=3155.756 temperature=226.363 | | Etotal =-12726.328 grad(E)=24.069 E(BOND)=1261.854 E(ANGL)=938.856 | | E(DIHE)=2287.893 E(IMPR)=246.870 E(VDW )=837.402 E(ELEC)=-18347.086 | | E(HARM)=0.000 E(CDIH)=15.500 E(NCS )=0.000 E(NOE )=32.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.515 E(kin)=32.574 temperature=2.337 | | Etotal =123.403 grad(E)=0.356 E(BOND)=25.116 E(ANGL)=27.656 | | E(DIHE)=7.239 E(IMPR)=11.085 E(VDW )=32.171 E(ELEC)=100.905 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=4.097 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : -0.00101 -0.01350 -0.00183 ang. mom. [amu A/ps] : 110714.41875 127909.20193 -26696.26545 kin. ener. [Kcal/mol] : 0.05216 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10022.746 E(kin)=2791.849 temperature=200.260 | | Etotal =-12814.595 grad(E)=24.084 E(BOND)=1238.743 E(ANGL)=967.190 | | E(DIHE)=2292.069 E(IMPR)=261.239 E(VDW )=894.597 E(ELEC)=-18512.040 | | E(HARM)=0.000 E(CDIH)=11.337 E(NCS )=0.000 E(NOE )=32.271 | | 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 599300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10384.369 E(kin)=2783.062 temperature=199.629 | | Etotal =-13167.431 grad(E)=23.317 E(BOND)=1212.321 E(ANGL)=877.382 | | E(DIHE)=2282.643 E(IMPR)=231.807 E(VDW )=845.633 E(ELEC)=-18663.156 | | E(HARM)=0.000 E(CDIH)=16.221 E(NCS )=0.000 E(NOE )=29.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10232.136 E(kin)=2832.586 temperature=203.182 | | Etotal =-13064.721 grad(E)=23.176 E(BOND)=1204.968 E(ANGL)=865.654 | | E(DIHE)=2284.123 E(IMPR)=229.639 E(VDW )=852.075 E(ELEC)=-18550.509 | | E(HARM)=0.000 E(CDIH)=17.176 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 50 steps ----------------------- | E(kin)+E(total)=109.757 E(kin)=24.332 temperature=1.745 | | Etotal =100.190 grad(E)=0.405 E(BOND)=22.802 E(ANGL)=27.304 | | E(DIHE)=6.482 E(IMPR)=6.833 E(VDW )=25.918 E(ELEC)=48.122 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=3.236 | | 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 600292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10486.624 E(kin)=2779.908 temperature=199.403 | | Etotal =-13266.532 grad(E)=22.962 E(BOND)=1224.217 E(ANGL)=872.758 | | E(DIHE)=2278.977 E(IMPR)=223.000 E(VDW )=930.375 E(ELEC)=-18845.235 | | E(HARM)=0.000 E(CDIH)=16.805 E(NCS )=0.000 E(NOE )=32.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10435.590 E(kin)=2800.522 temperature=200.882 | | Etotal =-13236.112 grad(E)=22.771 E(BOND)=1185.367 E(ANGL)=837.961 | | E(DIHE)=2283.706 E(IMPR)=224.095 E(VDW )=901.705 E(ELEC)=-18718.604 | | E(HARM)=0.000 E(CDIH)=17.835 E(NCS )=0.000 E(NOE )=31.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.249 E(kin)=20.429 temperature=1.465 | | Etotal =33.588 grad(E)=0.268 E(BOND)=17.958 E(ANGL)=19.339 | | E(DIHE)=5.943 E(IMPR)=8.152 E(VDW )=46.499 E(ELEC)=76.006 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=5.375 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10333.863 E(kin)=2816.554 temperature=202.032 | | Etotal =-13150.416 grad(E)=22.973 E(BOND)=1195.167 E(ANGL)=851.808 | | E(DIHE)=2283.914 E(IMPR)=226.867 E(VDW )=876.890 E(ELEC)=-18634.557 | | E(HARM)=0.000 E(CDIH)=17.505 E(NCS )=0.000 E(NOE )=31.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.192 E(kin)=27.599 temperature=1.980 | | Etotal =113.696 grad(E)=0.399 E(BOND)=22.743 E(ANGL)=27.413 | | E(DIHE)=6.222 E(IMPR)=8.016 E(VDW )=45.086 E(ELEC)=105.405 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=4.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10525.767 E(kin)=2805.607 temperature=201.247 | | Etotal =-13331.374 grad(E)=22.687 E(BOND)=1151.377 E(ANGL)=842.261 | | E(DIHE)=2294.714 E(IMPR)=216.480 E(VDW )=883.268 E(ELEC)=-18765.350 | | E(HARM)=0.000 E(CDIH)=13.953 E(NCS )=0.000 E(NOE )=31.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10511.877 E(kin)=2793.139 temperature=200.352 | | Etotal =-13305.015 grad(E)=22.684 E(BOND)=1184.767 E(ANGL)=842.248 | | E(DIHE)=2286.276 E(IMPR)=218.146 E(VDW )=941.396 E(ELEC)=-18818.230 | | E(HARM)=0.000 E(CDIH)=13.863 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)=8.945 E(kin)=18.422 temperature=1.321 | | Etotal =18.496 grad(E)=0.183 E(BOND)=19.613 E(ANGL)=20.269 | | E(DIHE)=6.121 E(IMPR)=8.991 E(VDW )=21.121 E(ELEC)=27.192 | | E(HARM)=0.000 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=2.922 | | 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)=-10393.201 E(kin)=2808.749 temperature=201.472 | | Etotal =-13201.949 grad(E)=22.877 E(BOND)=1191.701 E(ANGL)=848.621 | | E(DIHE)=2284.702 E(IMPR)=223.960 E(VDW )=898.392 E(ELEC)=-18695.781 | | E(HARM)=0.000 E(CDIH)=16.291 E(NCS )=0.000 E(NOE )=30.165 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.891 E(kin)=27.254 temperature=1.955 | | Etotal =118.504 grad(E)=0.369 E(BOND)=22.295 E(ANGL)=25.656 | | E(DIHE)=6.288 E(IMPR)=9.311 E(VDW )=49.280 E(ELEC)=123.086 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=4.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10512.804 E(kin)=2787.591 temperature=199.954 | | Etotal =-13300.394 grad(E)=23.050 E(BOND)=1170.945 E(ANGL)=837.099 | | E(DIHE)=2279.998 E(IMPR)=230.832 E(VDW )=903.382 E(ELEC)=-18768.870 | | E(HARM)=0.000 E(CDIH)=15.294 E(NCS )=0.000 E(NOE )=30.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10511.149 E(kin)=2786.806 temperature=199.898 | | Etotal =-13297.955 grad(E)=22.692 E(BOND)=1174.488 E(ANGL)=843.368 | | E(DIHE)=2293.997 E(IMPR)=216.323 E(VDW )=890.202 E(ELEC)=-18759.646 | | E(HARM)=0.000 E(CDIH)=13.287 E(NCS )=0.000 E(NOE )=30.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.432 E(kin)=18.179 temperature=1.304 | | Etotal =22.519 grad(E)=0.177 E(BOND)=20.261 E(ANGL)=15.737 | | E(DIHE)=8.019 E(IMPR)=7.589 E(VDW )=12.729 E(ELEC)=20.469 | | E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=1.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10422.688 E(kin)=2803.263 temperature=201.078 | | Etotal =-13225.951 grad(E)=22.831 E(BOND)=1187.397 E(ANGL)=847.308 | | E(DIHE)=2287.025 E(IMPR)=222.051 E(VDW )=896.345 E(ELEC)=-18711.747 | | E(HARM)=0.000 E(CDIH)=15.540 E(NCS )=0.000 E(NOE )=30.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.760 E(kin)=27.018 temperature=1.938 | | Etotal =111.298 grad(E)=0.341 E(BOND)=23.043 E(ANGL)=23.681 | | E(DIHE)=7.870 E(IMPR)=9.505 E(VDW )=43.295 E(ELEC)=110.599 | | E(HARM)=0.000 E(CDIH)=3.247 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : -0.00203 -0.00223 0.03191 ang. mom. [amu A/ps] : 40780.70912 56622.15071 -30490.59083 kin. ener. [Kcal/mol] : 0.28718 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10857.830 E(kin)=2421.917 temperature=173.724 | | Etotal =-13279.746 grad(E)=23.127 E(BOND)=1153.832 E(ANGL)=867.848 | | E(DIHE)=2279.998 E(IMPR)=237.843 E(VDW )=903.382 E(ELEC)=-18768.870 | | E(HARM)=0.000 E(CDIH)=15.294 E(NCS )=0.000 E(NOE )=30.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11211.834 E(kin)=2507.393 temperature=179.856 | | Etotal =-13719.226 grad(E)=21.027 E(BOND)=1089.672 E(ANGL)=751.794 | | E(DIHE)=2281.829 E(IMPR)=201.727 E(VDW )=933.083 E(ELEC)=-19015.212 | | E(HARM)=0.000 E(CDIH)=11.392 E(NCS )=0.000 E(NOE )=26.488 | | 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)=-11059.694 E(kin)=2483.650 temperature=178.153 | | Etotal =-13543.344 grad(E)=21.946 E(BOND)=1125.075 E(ANGL)=793.057 | | E(DIHE)=2283.371 E(IMPR)=209.058 E(VDW )=897.615 E(ELEC)=-18892.706 | | E(HARM)=0.000 E(CDIH)=13.147 E(NCS )=0.000 E(NOE )=28.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.874 E(kin)=25.554 temperature=1.833 | | Etotal =101.246 grad(E)=0.411 E(BOND)=22.861 E(ANGL)=29.206 | | E(DIHE)=3.139 E(IMPR)=12.829 E(VDW )=16.357 E(ELEC)=68.423 | | E(HARM)=0.000 E(CDIH)=2.763 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 | ------------------------------------------------------------------------------- NBONDS: found 603466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11325.720 E(kin)=2432.788 temperature=174.504 | | Etotal =-13758.508 grad(E)=21.494 E(BOND)=1164.452 E(ANGL)=735.516 | | E(DIHE)=2280.488 E(IMPR)=190.182 E(VDW )=1057.721 E(ELEC)=-19236.163 | | E(HARM)=0.000 E(CDIH)=17.265 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11282.168 E(kin)=2452.520 temperature=175.920 | | Etotal =-13734.689 grad(E)=21.467 E(BOND)=1110.042 E(ANGL)=760.811 | | E(DIHE)=2276.558 E(IMPR)=200.291 E(VDW )=1002.034 E(ELEC)=-19124.985 | | E(HARM)=0.000 E(CDIH)=12.086 E(NCS )=0.000 E(NOE )=28.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.034 E(kin)=22.176 temperature=1.591 | | Etotal =34.110 grad(E)=0.354 E(BOND)=23.978 E(ANGL)=18.364 | | E(DIHE)=5.591 E(IMPR)=7.941 E(VDW )=30.626 E(ELEC)=57.005 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=2.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11170.931 E(kin)=2468.085 temperature=177.036 | | Etotal =-13639.017 grad(E)=21.707 E(BOND)=1117.559 E(ANGL)=776.934 | | E(DIHE)=2279.965 E(IMPR)=204.675 E(VDW )=949.824 E(ELEC)=-19008.846 | | E(HARM)=0.000 E(CDIH)=12.616 E(NCS )=0.000 E(NOE )=28.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.048 E(kin)=28.542 temperature=2.047 | | Etotal =121.903 grad(E)=0.452 E(BOND)=24.603 E(ANGL)=29.241 | | E(DIHE)=5.671 E(IMPR)=11.534 E(VDW )=57.694 E(ELEC)=132.114 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=2.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11368.215 E(kin)=2444.560 temperature=175.349 | | Etotal =-13812.776 grad(E)=21.336 E(BOND)=1112.953 E(ANGL)=763.592 | | E(DIHE)=2277.668 E(IMPR)=195.895 E(VDW )=1074.940 E(ELEC)=-19285.467 | | E(HARM)=0.000 E(CDIH)=16.525 E(NCS )=0.000 E(NOE )=31.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11351.259 E(kin)=2445.280 temperature=175.400 | | Etotal =-13796.539 grad(E)=21.324 E(BOND)=1104.244 E(ANGL)=747.584 | | E(DIHE)=2279.813 E(IMPR)=197.774 E(VDW )=1065.125 E(ELEC)=-19236.113 | | E(HARM)=0.000 E(CDIH)=14.291 E(NCS )=0.000 E(NOE )=30.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.385 E(kin)=14.736 temperature=1.057 | | Etotal =16.586 grad(E)=0.216 E(BOND)=21.133 E(ANGL)=12.702 | | E(DIHE)=2.353 E(IMPR)=7.615 E(VDW )=9.058 E(ELEC)=23.266 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=2.333 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11231.041 E(kin)=2460.483 temperature=176.491 | | Etotal =-13691.524 grad(E)=21.579 E(BOND)=1113.120 E(ANGL)=767.151 | | E(DIHE)=2279.914 E(IMPR)=202.374 E(VDW )=988.258 E(ELEC)=-19084.602 | | E(HARM)=0.000 E(CDIH)=13.175 E(NCS )=0.000 E(NOE )=29.085 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.680 E(kin)=27.038 temperature=1.939 | | Etotal =124.550 grad(E)=0.429 E(BOND)=24.327 E(ANGL)=28.552 | | E(DIHE)=4.826 E(IMPR)=10.891 E(VDW )=72.116 E(ELEC)=152.625 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=2.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11380.073 E(kin)=2405.168 temperature=172.523 | | Etotal =-13785.241 grad(E)=21.410 E(BOND)=1118.753 E(ANGL)=790.453 | | E(DIHE)=2274.730 E(IMPR)=201.568 E(VDW )=942.742 E(ELEC)=-19148.574 | | E(HARM)=0.000 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=22.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11379.593 E(kin)=2440.208 temperature=175.036 | | Etotal =-13819.800 grad(E)=21.287 E(BOND)=1090.585 E(ANGL)=746.627 | | E(DIHE)=2279.785 E(IMPR)=202.597 E(VDW )=981.367 E(ELEC)=-19162.085 | | E(HARM)=0.000 E(CDIH)=13.635 E(NCS )=0.000 E(NOE )=27.688 | | 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)=4.863 E(kin)=14.709 temperature=1.055 | | Etotal =14.607 grad(E)=0.198 E(BOND)=18.744 E(ANGL)=17.010 | | E(DIHE)=3.542 E(IMPR)=7.182 E(VDW )=38.033 E(ELEC)=39.282 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=2.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11268.179 E(kin)=2455.414 temperature=176.127 | | Etotal =-13723.593 grad(E)=21.506 E(BOND)=1107.487 E(ANGL)=762.020 | | E(DIHE)=2279.882 E(IMPR)=202.430 E(VDW )=986.535 E(ELEC)=-19103.972 | | E(HARM)=0.000 E(CDIH)=13.290 E(NCS )=0.000 E(NOE )=28.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.792 E(kin)=26.067 temperature=1.870 | | Etotal =121.545 grad(E)=0.405 E(BOND)=25.038 E(ANGL)=27.618 | | E(DIHE)=4.539 E(IMPR)=10.092 E(VDW )=65.353 E(ELEC)=137.776 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=2.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : -0.00693 -0.00574 0.02896 ang. mom. [amu A/ps] : 182676.49943 71916.30100 -64818.33020 kin. ener. [Kcal/mol] : 0.25708 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11708.739 E(kin)=2050.533 temperature=147.085 | | Etotal =-13759.272 grad(E)=21.550 E(BOND)=1110.180 E(ANGL)=818.398 | | E(DIHE)=2274.730 E(IMPR)=208.164 E(VDW )=942.742 E(ELEC)=-19148.574 | | E(HARM)=0.000 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=22.747 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12060.310 E(kin)=2097.877 temperature=150.481 | | Etotal =-14158.187 grad(E)=20.182 E(BOND)=1038.914 E(ANGL)=683.549 | | E(DIHE)=2291.816 E(IMPR)=193.520 E(VDW )=973.816 E(ELEC)=-19383.777 | | E(HARM)=0.000 E(CDIH)=15.373 E(NCS )=0.000 E(NOE )=28.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11902.696 E(kin)=2134.524 temperature=153.110 | | Etotal =-14037.220 grad(E)=20.528 E(BOND)=1046.519 E(ANGL)=707.788 | | E(DIHE)=2284.036 E(IMPR)=190.770 E(VDW )=935.978 E(ELEC)=-19241.254 | | E(HARM)=0.000 E(CDIH)=11.743 E(NCS )=0.000 E(NOE )=27.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.720 E(kin)=22.625 temperature=1.623 | | Etotal =100.446 grad(E)=0.322 E(BOND)=24.725 E(ANGL)=28.749 | | E(DIHE)=4.098 E(IMPR)=5.268 E(VDW )=13.166 E(ELEC)=74.381 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=2.622 | | 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 606883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12146.948 E(kin)=2082.464 temperature=149.375 | | Etotal =-14229.412 grad(E)=20.034 E(BOND)=1058.496 E(ANGL)=696.822 | | E(DIHE)=2286.326 E(IMPR)=175.237 E(VDW )=1157.806 E(ELEC)=-19642.990 | | E(HARM)=0.000 E(CDIH)=7.544 E(NCS )=0.000 E(NOE )=31.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12112.716 E(kin)=2101.441 temperature=150.737 | | Etotal =-14214.157 grad(E)=20.030 E(BOND)=1027.107 E(ANGL)=673.428 | | E(DIHE)=2288.524 E(IMPR)=182.359 E(VDW )=1063.103 E(ELEC)=-19488.436 | | E(HARM)=0.000 E(CDIH)=11.829 E(NCS )=0.000 E(NOE )=27.928 | | 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)=28.462 E(kin)=15.020 temperature=1.077 | | Etotal =27.732 grad(E)=0.152 E(BOND)=24.590 E(ANGL)=10.370 | | E(DIHE)=4.725 E(IMPR)=6.010 E(VDW )=57.314 E(ELEC)=83.629 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=2.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12007.706 E(kin)=2117.983 temperature=151.923 | | Etotal =-14125.688 grad(E)=20.279 E(BOND)=1036.813 E(ANGL)=690.608 | | E(DIHE)=2286.280 E(IMPR)=186.565 E(VDW )=999.540 E(ELEC)=-19364.845 | | E(HARM)=0.000 E(CDIH)=11.786 E(NCS )=0.000 E(NOE )=27.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.690 E(kin)=25.345 temperature=1.818 | | Etotal =115.135 grad(E)=0.354 E(BOND)=26.499 E(ANGL)=27.607 | | E(DIHE)=4.959 E(IMPR)=7.044 E(VDW )=75.956 E(ELEC)=146.758 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=2.407 | | 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 608739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12158.485 E(kin)=2105.321 temperature=151.015 | | Etotal =-14263.807 grad(E)=19.877 E(BOND)=1013.355 E(ANGL)=657.647 | | E(DIHE)=2290.155 E(IMPR)=183.077 E(VDW )=1081.911 E(ELEC)=-19528.116 | | E(HARM)=0.000 E(CDIH)=8.996 E(NCS )=0.000 E(NOE )=29.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12158.387 E(kin)=2093.094 temperature=150.138 | | Etotal =-14251.481 grad(E)=19.893 E(BOND)=1026.805 E(ANGL)=676.974 | | E(DIHE)=2289.969 E(IMPR)=182.114 E(VDW )=1151.906 E(ELEC)=-19621.063 | | E(HARM)=0.000 E(CDIH)=11.701 E(NCS )=0.000 E(NOE )=30.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.469 E(kin)=14.642 temperature=1.050 | | Etotal =14.894 grad(E)=0.195 E(BOND)=22.659 E(ANGL)=10.765 | | E(DIHE)=2.684 E(IMPR)=10.016 E(VDW )=25.682 E(ELEC)=35.833 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=1.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12057.933 E(kin)=2109.687 temperature=151.328 | | Etotal =-14167.619 grad(E)=20.150 E(BOND)=1033.477 E(ANGL)=686.063 | | E(DIHE)=2287.509 E(IMPR)=185.081 E(VDW )=1050.329 E(ELEC)=-19450.251 | | E(HARM)=0.000 E(CDIH)=11.758 E(NCS )=0.000 E(NOE )=28.415 | | 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 150 steps ----------------------- | E(kin)+E(total)=128.922 E(kin)=25.246 temperature=1.811 | | Etotal =111.480 grad(E)=0.359 E(BOND)=25.720 E(ANGL)=24.250 | | E(DIHE)=4.671 E(IMPR)=8.422 E(VDW )=96.047 E(ELEC)=171.391 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=2.484 | | 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 611746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12144.455 E(kin)=2069.172 temperature=148.422 | | Etotal =-14213.627 grad(E)=20.100 E(BOND)=1031.026 E(ANGL)=698.312 | | E(DIHE)=2275.046 E(IMPR)=187.265 E(VDW )=998.119 E(ELEC)=-19439.390 | | E(HARM)=0.000 E(CDIH)=10.264 E(NCS )=0.000 E(NOE )=25.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12160.053 E(kin)=2088.911 temperature=149.838 | | Etotal =-14248.964 grad(E)=19.875 E(BOND)=1024.341 E(ANGL)=674.120 | | E(DIHE)=2282.484 E(IMPR)=182.075 E(VDW )=1029.530 E(ELEC)=-19482.421 | | E(HARM)=0.000 E(CDIH)=13.414 E(NCS )=0.000 E(NOE )=27.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.786 E(kin)=15.644 temperature=1.122 | | Etotal =20.166 grad(E)=0.222 E(BOND)=28.607 E(ANGL)=15.475 | | E(DIHE)=7.417 E(IMPR)=7.133 E(VDW )=29.454 E(ELEC)=34.170 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=4.833 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12083.463 E(kin)=2104.493 temperature=150.956 | | Etotal =-14187.955 grad(E)=20.081 E(BOND)=1031.193 E(ANGL)=683.077 | | E(DIHE)=2286.253 E(IMPR)=184.330 E(VDW )=1045.129 E(ELEC)=-19458.294 | | E(HARM)=0.000 E(CDIH)=12.172 E(NCS )=0.000 E(NOE )=28.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.232 E(kin)=24.902 temperature=1.786 | | Etotal =103.262 grad(E)=0.351 E(BOND)=26.766 E(ANGL)=22.971 | | E(DIHE)=5.904 E(IMPR)=8.222 E(VDW )=84.951 E(ELEC)=150.057 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=3.259 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : -0.00715 0.03379 -0.00390 ang. mom. [amu A/ps] : 44900.41125 -58965.75603 42549.77338 kin. ener. [Kcal/mol] : 0.33760 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12412.152 E(kin)=1769.736 temperature=126.943 | | Etotal =-14181.888 grad(E)=20.312 E(BOND)=1031.026 E(ANGL)=724.949 | | E(DIHE)=2275.046 E(IMPR)=192.367 E(VDW )=998.119 E(ELEC)=-19439.390 | | E(HARM)=0.000 E(CDIH)=10.264 E(NCS )=0.000 E(NOE )=25.732 | | 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 613560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12883.867 E(kin)=1780.078 temperature=127.685 | | Etotal =-14663.944 grad(E)=18.305 E(BOND)=932.903 E(ANGL)=595.919 | | E(DIHE)=2279.304 E(IMPR)=167.830 E(VDW )=1096.725 E(ELEC)=-19780.600 | | E(HARM)=0.000 E(CDIH)=13.118 E(NCS )=0.000 E(NOE )=30.855 | | 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)=-12694.563 E(kin)=1800.111 temperature=129.122 | | Etotal =-14494.673 grad(E)=18.881 E(BOND)=966.482 E(ANGL)=622.611 | | E(DIHE)=2277.783 E(IMPR)=173.813 E(VDW )=1034.249 E(ELEC)=-19609.509 | | E(HARM)=0.000 E(CDIH)=12.748 E(NCS )=0.000 E(NOE )=27.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.311 E(kin)=26.116 temperature=1.873 | | Etotal =129.194 grad(E)=0.420 E(BOND)=23.261 E(ANGL)=26.729 | | E(DIHE)=3.971 E(IMPR)=7.628 E(VDW )=32.628 E(ELEC)=112.610 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=2.565 | | 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 613796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12952.048 E(kin)=1723.111 temperature=123.599 | | Etotal =-14675.159 grad(E)=18.187 E(BOND)=977.991 E(ANGL)=614.774 | | E(DIHE)=2278.011 E(IMPR)=153.535 E(VDW )=1249.500 E(ELEC)=-19988.913 | | E(HARM)=0.000 E(CDIH)=11.654 E(NCS )=0.000 E(NOE )=28.289 | | 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)=-12918.868 E(kin)=1749.360 temperature=125.482 | | Etotal =-14668.228 grad(E)=18.314 E(BOND)=953.547 E(ANGL)=600.588 | | E(DIHE)=2277.933 E(IMPR)=165.290 E(VDW )=1195.205 E(ELEC)=-19901.429 | | E(HARM)=0.000 E(CDIH)=12.954 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.150 E(kin)=14.519 temperature=1.041 | | Etotal =23.543 grad(E)=0.175 E(BOND)=16.959 E(ANGL)=12.287 | | E(DIHE)=1.848 E(IMPR)=8.654 E(VDW )=36.765 E(ELEC)=55.665 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=1.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12806.716 E(kin)=1774.735 temperature=127.302 | | Etotal =-14581.451 grad(E)=18.598 E(BOND)=960.015 E(ANGL)=611.600 | | E(DIHE)=2277.858 E(IMPR)=169.552 E(VDW )=1114.727 E(ELEC)=-19755.469 | | E(HARM)=0.000 E(CDIH)=12.851 E(NCS )=0.000 E(NOE )=27.416 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.183 E(kin)=33.020 temperature=2.369 | | Etotal =127.095 grad(E)=0.428 E(BOND)=21.358 E(ANGL)=23.536 | | E(DIHE)=3.098 E(IMPR)=9.203 E(VDW )=87.663 E(ELEC)=170.863 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=2.025 | | 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 614429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12935.778 E(kin)=1750.023 temperature=125.529 | | Etotal =-14685.802 grad(E)=18.274 E(BOND)=941.797 E(ANGL)=584.708 | | E(DIHE)=2283.287 E(IMPR)=157.362 E(VDW )=1135.915 E(ELEC)=-19832.133 | | E(HARM)=0.000 E(CDIH)=12.184 E(NCS )=0.000 E(NOE )=31.078 | | 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)=-12938.385 E(kin)=1741.438 temperature=124.914 | | Etotal =-14679.823 grad(E)=18.260 E(BOND)=945.235 E(ANGL)=593.570 | | E(DIHE)=2275.252 E(IMPR)=167.738 E(VDW )=1216.887 E(ELEC)=-19918.597 | | E(HARM)=0.000 E(CDIH)=12.842 E(NCS )=0.000 E(NOE )=27.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.145 E(kin)=11.636 temperature=0.835 | | Etotal =12.395 grad(E)=0.102 E(BOND)=14.664 E(ANGL)=9.497 | | E(DIHE)=3.182 E(IMPR)=6.877 E(VDW )=37.402 E(ELEC)=43.166 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=3.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12850.606 E(kin)=1763.636 temperature=126.506 | | Etotal =-14614.242 grad(E)=18.485 E(BOND)=955.088 E(ANGL)=605.590 | | E(DIHE)=2276.989 E(IMPR)=168.947 E(VDW )=1148.781 E(ELEC)=-19809.845 | | E(HARM)=0.000 E(CDIH)=12.848 E(NCS )=0.000 E(NOE )=27.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.689 E(kin)=31.912 temperature=2.289 | | Etotal =113.888 grad(E)=0.389 E(BOND)=20.599 E(ANGL)=21.717 | | E(DIHE)=3.359 E(IMPR)=8.542 E(VDW )=88.931 E(ELEC)=161.237 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=2.530 | | 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 614758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12891.522 E(kin)=1725.155 temperature=123.746 | | Etotal =-14616.677 grad(E)=18.370 E(BOND)=951.633 E(ANGL)=607.703 | | E(DIHE)=2284.753 E(IMPR)=164.511 E(VDW )=1109.055 E(ELEC)=-19770.902 | | E(HARM)=0.000 E(CDIH)=11.723 E(NCS )=0.000 E(NOE )=24.848 | | 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)=-12919.340 E(kin)=1736.404 temperature=124.553 | | Etotal =-14655.744 grad(E)=18.358 E(BOND)=945.857 E(ANGL)=602.377 | | E(DIHE)=2281.980 E(IMPR)=163.533 E(VDW )=1113.718 E(ELEC)=-19800.704 | | E(HARM)=0.000 E(CDIH)=10.325 E(NCS )=0.000 E(NOE )=27.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.156 E(kin)=11.775 temperature=0.845 | | Etotal =20.070 grad(E)=0.131 E(BOND)=10.784 E(ANGL)=10.097 | | E(DIHE)=4.226 E(IMPR)=6.505 E(VDW )=5.985 E(ELEC)=12.168 | | E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=2.453 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12867.789 E(kin)=1756.828 temperature=126.018 | | Etotal =-14624.617 grad(E)=18.453 E(BOND)=952.780 E(ANGL)=604.787 | | E(DIHE)=2278.237 E(IMPR)=167.594 E(VDW )=1140.015 E(ELEC)=-19807.560 | | E(HARM)=0.000 E(CDIH)=12.217 E(NCS )=0.000 E(NOE )=27.313 | | 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 200 steps ----------------------- | E(kin)+E(total)=124.783 E(kin)=30.619 temperature=2.196 | | Etotal =100.754 grad(E)=0.347 E(BOND)=19.060 E(ANGL)=19.522 | | E(DIHE)=4.195 E(IMPR)=8.414 E(VDW )=78.556 E(ELEC)=139.824 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=2.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : -0.00405 -0.00514 0.00289 ang. mom. [amu A/ps] : -63375.44798 -31354.48839 -59381.19879 kin. ener. [Kcal/mol] : 0.01429 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13187.489 E(kin)=1408.524 temperature=101.034 | | Etotal =-14596.012 grad(E)=18.501 E(BOND)=951.633 E(ANGL)=628.368 | | E(DIHE)=2284.753 E(IMPR)=164.511 E(VDW )=1109.055 E(ELEC)=-19770.902 | | E(HARM)=0.000 E(CDIH)=11.723 E(NCS )=0.000 E(NOE )=24.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13623.101 E(kin)=1413.601 temperature=101.398 | | Etotal =-15036.701 grad(E)=16.425 E(BOND)=864.775 E(ANGL)=497.311 | | E(DIHE)=2274.824 E(IMPR)=139.567 E(VDW )=1168.199 E(ELEC)=-20023.154 | | E(HARM)=0.000 E(CDIH)=14.918 E(NCS )=0.000 E(NOE )=26.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13462.207 E(kin)=1447.160 temperature=103.805 | | Etotal =-14909.367 grad(E)=16.758 E(BOND)=881.736 E(ANGL)=531.201 | | E(DIHE)=2281.647 E(IMPR)=146.140 E(VDW )=1099.099 E(ELEC)=-19887.664 | | E(HARM)=0.000 E(CDIH)=10.400 E(NCS )=0.000 E(NOE )=28.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.701 E(kin)=29.999 temperature=2.152 | | Etotal =107.769 grad(E)=0.501 E(BOND)=21.255 E(ANGL)=26.139 | | E(DIHE)=5.153 E(IMPR)=5.746 E(VDW )=23.807 E(ELEC)=80.193 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=1.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13708.464 E(kin)=1402.384 temperature=100.593 | | Etotal =-15110.848 grad(E)=15.949 E(BOND)=878.596 E(ANGL)=510.459 | | E(DIHE)=2268.358 E(IMPR)=134.756 E(VDW )=1309.874 E(ELEC)=-20249.757 | | E(HARM)=0.000 E(CDIH)=9.670 E(NCS )=0.000 E(NOE )=27.196 | | 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)=-13672.952 E(kin)=1403.758 temperature=100.692 | | Etotal =-15076.709 grad(E)=16.188 E(BOND)=862.848 E(ANGL)=509.279 | | E(DIHE)=2267.917 E(IMPR)=147.220 E(VDW )=1252.915 E(ELEC)=-20155.157 | | E(HARM)=0.000 E(CDIH)=11.759 E(NCS )=0.000 E(NOE )=26.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.988 E(kin)=13.262 temperature=0.951 | | Etotal =24.513 grad(E)=0.231 E(BOND)=18.381 E(ANGL)=10.585 | | E(DIHE)=3.610 E(IMPR)=5.222 E(VDW )=36.945 E(ELEC)=59.682 | | E(HARM)=0.000 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=1.596 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13567.579 E(kin)=1425.459 temperature=102.248 | | Etotal =-14993.038 grad(E)=16.473 E(BOND)=872.292 E(ANGL)=520.240 | | E(DIHE)=2274.782 E(IMPR)=146.680 E(VDW )=1176.007 E(ELEC)=-20021.411 | | E(HARM)=0.000 E(CDIH)=11.080 E(NCS )=0.000 E(NOE )=27.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.637 E(kin)=31.762 temperature=2.278 | | Etotal =114.492 grad(E)=0.483 E(BOND)=22.000 E(ANGL)=22.755 | | E(DIHE)=8.181 E(IMPR)=5.517 E(VDW )=82.950 E(ELEC)=151.276 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=1.914 | | 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 616719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13695.008 E(kin)=1418.890 temperature=101.777 | | Etotal =-15113.899 grad(E)=16.028 E(BOND)=848.833 E(ANGL)=496.055 | | E(DIHE)=2275.309 E(IMPR)=137.824 E(VDW )=1196.946 E(ELEC)=-20108.537 | | E(HARM)=0.000 E(CDIH)=10.237 E(NCS )=0.000 E(NOE )=29.433 | | 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)=-13696.918 E(kin)=1393.074 temperature=99.925 | | Etotal =-15089.992 grad(E)=16.105 E(BOND)=861.706 E(ANGL)=510.756 | | E(DIHE)=2275.826 E(IMPR)=142.436 E(VDW )=1258.417 E(ELEC)=-20176.657 | | E(HARM)=0.000 E(CDIH)=11.162 E(NCS )=0.000 E(NOE )=26.361 | | 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)=10.101 E(kin)=11.719 temperature=0.841 | | Etotal =14.239 grad(E)=0.141 E(BOND)=13.361 E(ANGL)=10.235 | | E(DIHE)=3.703 E(IMPR)=5.380 E(VDW )=32.967 E(ELEC)=43.043 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=2.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13610.692 E(kin)=1414.664 temperature=101.474 | | Etotal =-15025.356 grad(E)=16.350 E(BOND)=868.763 E(ANGL)=517.078 | | E(DIHE)=2275.130 E(IMPR)=145.265 E(VDW )=1203.477 E(ELEC)=-20073.159 | | E(HARM)=0.000 E(CDIH)=11.107 E(NCS )=0.000 E(NOE )=26.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.143 E(kin)=30.845 temperature=2.213 | | Etotal =104.381 grad(E)=0.439 E(BOND)=20.176 E(ANGL)=20.002 | | E(DIHE)=7.030 E(IMPR)=5.826 E(VDW )=80.366 E(ELEC)=145.704 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=2.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13666.318 E(kin)=1397.742 temperature=100.260 | | Etotal =-15064.061 grad(E)=16.219 E(BOND)=866.818 E(ANGL)=508.184 | | E(DIHE)=2259.887 E(IMPR)=142.588 E(VDW )=1151.511 E(ELEC)=-20027.438 | | E(HARM)=0.000 E(CDIH)=10.118 E(NCS )=0.000 E(NOE )=24.272 | | 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)=-13695.840 E(kin)=1390.219 temperature=99.721 | | Etotal =-15086.058 grad(E)=16.110 E(BOND)=858.405 E(ANGL)=508.586 | | E(DIHE)=2267.796 E(IMPR)=147.053 E(VDW )=1167.605 E(ELEC)=-20070.878 | | E(HARM)=0.000 E(CDIH)=10.171 E(NCS )=0.000 E(NOE )=25.205 | | 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)=13.290 E(kin)=9.034 temperature=0.648 | | Etotal =18.241 grad(E)=0.127 E(BOND)=11.954 E(ANGL)=11.170 | | E(DIHE)=5.673 E(IMPR)=4.237 E(VDW )=11.676 E(ELEC)=24.455 | | E(HARM)=0.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=2.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13631.979 E(kin)=1408.553 temperature=101.036 | | Etotal =-15040.532 grad(E)=16.290 E(BOND)=866.174 E(ANGL)=514.955 | | E(DIHE)=2273.296 E(IMPR)=145.712 E(VDW )=1194.509 E(ELEC)=-20072.589 | | E(HARM)=0.000 E(CDIH)=10.873 E(NCS )=0.000 E(NOE )=26.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.771 E(kin)=29.086 temperature=2.086 | | Etotal =94.581 grad(E)=0.399 E(BOND)=19.004 E(ANGL)=18.568 | | E(DIHE)=7.430 E(IMPR)=5.526 E(VDW )=71.550 E(ELEC)=126.779 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=2.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00363 -0.00717 -0.00817 ang. mom. [amu A/ps] :-115649.35524 -12552.75851 -5284.00581 kin. ener. [Kcal/mol] : 0.03674 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14032.940 E(kin)=1031.121 temperature=73.962 | | Etotal =-15064.061 grad(E)=16.219 E(BOND)=866.818 E(ANGL)=508.184 | | E(DIHE)=2259.887 E(IMPR)=142.588 E(VDW )=1151.511 E(ELEC)=-20027.438 | | E(HARM)=0.000 E(CDIH)=10.118 E(NCS )=0.000 E(NOE )=24.272 | | 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 619045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14404.183 E(kin)=1068.466 temperature=76.641 | | Etotal =-15472.650 grad(E)=14.126 E(BOND)=780.820 E(ANGL)=426.221 | | E(DIHE)=2271.060 E(IMPR)=124.804 E(VDW )=1189.409 E(ELEC)=-20298.892 | | E(HARM)=0.000 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=25.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14256.356 E(kin)=1091.307 temperature=78.280 | | Etotal =-15347.663 grad(E)=14.529 E(BOND)=792.901 E(ANGL)=444.132 | | E(DIHE)=2264.467 E(IMPR)=133.139 E(VDW )=1137.109 E(ELEC)=-20155.493 | | E(HARM)=0.000 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=25.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.928 E(kin)=21.993 temperature=1.578 | | Etotal =98.805 grad(E)=0.449 E(BOND)=22.385 E(ANGL)=20.755 | | E(DIHE)=4.624 E(IMPR)=5.888 E(VDW )=22.919 E(ELEC)=80.609 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=2.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14455.350 E(kin)=1056.717 temperature=75.798 | | Etotal =-15512.067 grad(E)=13.818 E(BOND)=786.523 E(ANGL)=421.097 | | E(DIHE)=2269.392 E(IMPR)=120.532 E(VDW )=1346.282 E(ELEC)=-20492.916 | | E(HARM)=0.000 E(CDIH)=10.929 E(NCS )=0.000 E(NOE )=26.093 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14431.570 E(kin)=1051.310 temperature=75.411 | | Etotal =-15482.881 grad(E)=13.969 E(BOND)=778.212 E(ANGL)=429.045 | | E(DIHE)=2272.117 E(IMPR)=124.157 E(VDW )=1282.301 E(ELEC)=-20403.472 | | E(HARM)=0.000 E(CDIH)=10.447 E(NCS )=0.000 E(NOE )=24.313 | | 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)=9.601 E(kin)=10.542 temperature=0.756 | | Etotal =14.112 grad(E)=0.132 E(BOND)=15.023 E(ANGL)=9.718 | | E(DIHE)=2.401 E(IMPR)=5.597 E(VDW )=39.518 E(ELEC)=50.459 | | E(HARM)=0.000 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=1.756 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14343.963 E(kin)=1071.309 temperature=76.845 | | Etotal =-15415.272 grad(E)=14.249 E(BOND)=785.556 E(ANGL)=436.588 | | E(DIHE)=2268.292 E(IMPR)=128.648 E(VDW )=1209.705 E(ELEC)=-20279.483 | | E(HARM)=0.000 E(CDIH)=10.281 E(NCS )=0.000 E(NOE )=25.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.210 E(kin)=26.407 temperature=1.894 | | Etotal =97.733 grad(E)=0.434 E(BOND)=20.428 E(ANGL)=17.875 | | E(DIHE)=5.311 E(IMPR)=7.291 E(VDW )=79.459 E(ELEC)=141.051 | | E(HARM)=0.000 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=2.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14444.269 E(kin)=1060.418 temperature=76.064 | | Etotal =-15504.687 grad(E)=13.992 E(BOND)=776.610 E(ANGL)=410.196 | | E(DIHE)=2270.459 E(IMPR)=123.038 E(VDW )=1268.758 E(ELEC)=-20387.258 | | E(HARM)=0.000 E(CDIH)=13.069 E(NCS )=0.000 E(NOE )=20.441 | | 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)=-14457.138 E(kin)=1044.480 temperature=74.921 | | Etotal =-15501.617 grad(E)=13.891 E(BOND)=775.242 E(ANGL)=422.006 | | E(DIHE)=2268.413 E(IMPR)=125.274 E(VDW )=1308.552 E(ELEC)=-20436.386 | | E(HARM)=0.000 E(CDIH)=11.375 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)=8.360 E(kin)=9.670 temperature=0.694 | | Etotal =12.596 grad(E)=0.127 E(BOND)=14.409 E(ANGL)=8.304 | | E(DIHE)=2.299 E(IMPR)=3.414 E(VDW )=27.328 E(ELEC)=39.240 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=1.771 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14381.688 E(kin)=1062.366 temperature=76.204 | | Etotal =-15444.054 grad(E)=14.130 E(BOND)=782.118 E(ANGL)=431.727 | | E(DIHE)=2268.332 E(IMPR)=127.523 E(VDW )=1242.654 E(ELEC)=-20331.784 | | E(HARM)=0.000 E(CDIH)=10.646 E(NCS )=0.000 E(NOE )=24.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.102 E(kin)=25.613 temperature=1.837 | | Etotal =89.875 grad(E)=0.399 E(BOND)=19.263 E(ANGL)=16.830 | | E(DIHE)=4.535 E(IMPR)=6.470 E(VDW )=81.421 E(ELEC)=138.736 | | E(HARM)=0.000 E(CDIH)=1.287 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 622289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14424.537 E(kin)=1043.769 temperature=74.870 | | Etotal =-15468.306 grad(E)=14.040 E(BOND)=792.117 E(ANGL)=427.676 | | E(DIHE)=2272.199 E(IMPR)=122.206 E(VDW )=1228.375 E(ELEC)=-20348.406 | | E(HARM)=0.000 E(CDIH)=10.190 E(NCS )=0.000 E(NOE )=27.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14443.647 E(kin)=1042.835 temperature=74.803 | | Etotal =-15486.482 grad(E)=13.933 E(BOND)=775.786 E(ANGL)=422.318 | | E(DIHE)=2275.411 E(IMPR)=120.514 E(VDW )=1247.112 E(ELEC)=-20363.795 | | E(HARM)=0.000 E(CDIH)=10.274 E(NCS )=0.000 E(NOE )=25.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.454 E(kin)=8.520 temperature=0.611 | | Etotal =13.759 grad(E)=0.127 E(BOND)=14.385 E(ANGL)=6.502 | | E(DIHE)=2.178 E(IMPR)=2.182 E(VDW )=9.187 E(ELEC)=17.894 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=1.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14397.178 E(kin)=1057.483 temperature=75.853 | | Etotal =-15454.661 grad(E)=14.081 E(BOND)=780.535 E(ANGL)=429.375 | | E(DIHE)=2270.102 E(IMPR)=125.771 E(VDW )=1243.768 E(ELEC)=-20339.786 | | E(HARM)=0.000 E(CDIH)=10.553 E(NCS )=0.000 E(NOE )=25.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.999 E(kin)=24.118 temperature=1.730 | | Etotal =80.268 grad(E)=0.362 E(BOND)=18.373 E(ANGL)=15.479 | | E(DIHE)=5.100 E(IMPR)=6.465 E(VDW )=70.688 E(ELEC)=121.276 | | E(HARM)=0.000 E(CDIH)=1.246 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : -0.00678 0.00029 -0.01112 ang. mom. [amu A/ps] : 61391.62657 -78538.45331 36405.25115 kin. ener. [Kcal/mol] : 0.04741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14778.042 E(kin)=690.265 temperature=49.513 | | Etotal =-15468.306 grad(E)=14.040 E(BOND)=792.117 E(ANGL)=427.676 | | E(DIHE)=2272.199 E(IMPR)=122.206 E(VDW )=1228.375 E(ELEC)=-20348.406 | | E(HARM)=0.000 E(CDIH)=10.190 E(NCS )=0.000 E(NOE )=27.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15151.349 E(kin)=720.757 temperature=51.700 | | Etotal =-15872.107 grad(E)=11.357 E(BOND)=696.381 E(ANGL)=349.985 | | E(DIHE)=2259.322 E(IMPR)=100.664 E(VDW )=1259.437 E(ELEC)=-20571.339 | | E(HARM)=0.000 E(CDIH)=10.636 E(NCS )=0.000 E(NOE )=22.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15012.574 E(kin)=742.781 temperature=53.280 | | Etotal =-15755.355 grad(E)=11.992 E(BOND)=705.076 E(ANGL)=369.189 | | E(DIHE)=2264.449 E(IMPR)=108.670 E(VDW )=1214.047 E(ELEC)=-20452.470 | | E(HARM)=0.000 E(CDIH)=11.148 E(NCS )=0.000 E(NOE )=24.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.993 E(kin)=25.895 temperature=1.857 | | Etotal =93.765 grad(E)=0.526 E(BOND)=22.166 E(ANGL)=17.448 | | E(DIHE)=4.822 E(IMPR)=3.107 E(VDW )=20.239 E(ELEC)=69.955 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=1.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15216.110 E(kin)=690.683 temperature=49.543 | | Etotal =-15906.792 grad(E)=11.314 E(BOND)=720.194 E(ANGL)=344.279 | | E(DIHE)=2262.278 E(IMPR)=107.177 E(VDW )=1399.640 E(ELEC)=-20775.117 | | E(HARM)=0.000 E(CDIH)=10.340 E(NCS )=0.000 E(NOE )=24.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15189.923 E(kin)=704.307 temperature=50.520 | | Etotal =-15894.230 grad(E)=11.314 E(BOND)=690.704 E(ANGL)=353.130 | | E(DIHE)=2257.892 E(IMPR)=106.454 E(VDW )=1338.769 E(ELEC)=-20674.534 | | E(HARM)=0.000 E(CDIH)=10.386 E(NCS )=0.000 E(NOE )=22.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.674 E(kin)=9.946 temperature=0.713 | | Etotal =18.152 grad(E)=0.194 E(BOND)=16.875 E(ANGL)=6.535 | | E(DIHE)=2.062 E(IMPR)=3.826 E(VDW )=38.503 E(ELEC)=56.033 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=0.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15101.248 E(kin)=723.544 temperature=51.900 | | Etotal =-15824.793 grad(E)=11.653 E(BOND)=697.890 E(ANGL)=361.160 | | E(DIHE)=2261.170 E(IMPR)=107.562 E(VDW )=1276.408 E(ELEC)=-20563.502 | | E(HARM)=0.000 E(CDIH)=10.767 E(NCS )=0.000 E(NOE )=23.752 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.013 E(kin)=27.473 temperature=1.971 | | Etotal =96.862 grad(E)=0.522 E(BOND)=20.968 E(ANGL)=15.429 | | E(DIHE)=4.950 E(IMPR)=3.657 E(VDW )=69.534 E(ELEC)=127.847 | | E(HARM)=0.000 E(CDIH)=1.309 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 | ------------------------------------------------------------------------------- NBONDS: found 624460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15204.721 E(kin)=705.340 temperature=50.594 | | Etotal =-15910.061 grad(E)=11.123 E(BOND)=706.385 E(ANGL)=340.917 | | E(DIHE)=2261.020 E(IMPR)=100.276 E(VDW )=1319.295 E(ELEC)=-20670.981 | | E(HARM)=0.000 E(CDIH)=9.986 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15211.857 E(kin)=695.881 temperature=49.916 | | Etotal =-15907.737 grad(E)=11.235 E(BOND)=690.435 E(ANGL)=349.506 | | E(DIHE)=2262.606 E(IMPR)=104.138 E(VDW )=1364.788 E(ELEC)=-20714.566 | | E(HARM)=0.000 E(CDIH)=11.355 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.108 E(kin)=6.624 temperature=0.475 | | Etotal =7.669 grad(E)=0.105 E(BOND)=14.107 E(ANGL)=6.433 | | E(DIHE)=1.502 E(IMPR)=3.939 E(VDW )=30.475 E(ELEC)=36.692 | | E(HARM)=0.000 E(CDIH)=0.830 E(NCS )=0.000 E(NOE )=1.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15138.118 E(kin)=714.323 temperature=51.239 | | Etotal =-15852.441 grad(E)=11.514 E(BOND)=695.405 E(ANGL)=357.275 | | E(DIHE)=2261.649 E(IMPR)=106.420 E(VDW )=1305.868 E(ELEC)=-20613.857 | | E(HARM)=0.000 E(CDIH)=10.963 E(NCS )=0.000 E(NOE )=23.835 | | 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 150 steps ----------------------- | E(kin)+E(total)=111.024 E(kin)=26.228 temperature=1.881 | | Etotal =88.336 grad(E)=0.473 E(BOND)=19.282 E(ANGL)=14.236 | | E(DIHE)=4.189 E(IMPR)=4.086 E(VDW )=72.585 E(ELEC)=128.127 | | E(HARM)=0.000 E(CDIH)=1.204 E(NCS )=0.000 E(NOE )=1.452 | | 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 624617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15172.856 E(kin)=681.025 temperature=48.850 | | Etotal =-15853.881 grad(E)=11.695 E(BOND)=713.014 E(ANGL)=363.913 | | E(DIHE)=2263.461 E(IMPR)=107.596 E(VDW )=1244.407 E(ELEC)=-20579.797 | | E(HARM)=0.000 E(CDIH)=10.969 E(NCS )=0.000 E(NOE )=22.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15187.317 E(kin)=692.883 temperature=49.701 | | Etotal =-15880.200 grad(E)=11.328 E(BOND)=690.716 E(ANGL)=354.399 | | E(DIHE)=2262.165 E(IMPR)=103.537 E(VDW )=1281.816 E(ELEC)=-20605.247 | | E(HARM)=0.000 E(CDIH)=9.724 E(NCS )=0.000 E(NOE )=22.689 | | 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)=12.692 E(kin)=6.379 temperature=0.458 | | Etotal =13.533 grad(E)=0.130 E(BOND)=11.386 E(ANGL)=7.456 | | E(DIHE)=1.161 E(IMPR)=2.118 E(VDW )=26.973 E(ELEC)=33.578 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=1.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15150.418 E(kin)=708.963 temperature=50.854 | | Etotal =-15859.381 grad(E)=11.467 E(BOND)=694.233 E(ANGL)=356.556 | | E(DIHE)=2261.778 E(IMPR)=105.700 E(VDW )=1299.855 E(ELEC)=-20611.704 | | E(HARM)=0.000 E(CDIH)=10.654 E(NCS )=0.000 E(NOE )=23.548 | | 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 200 steps ----------------------- | E(kin)+E(total)=98.686 E(kin)=24.744 temperature=1.775 | | Etotal =77.735 grad(E)=0.423 E(BOND)=17.759 E(ANGL)=12.940 | | E(DIHE)=3.680 E(IMPR)=3.899 E(VDW )=65.129 E(ELEC)=112.286 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=1.498 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00183 0.00470 -0.00364 ang. mom. [amu A/ps] : -3719.92958 -3619.94279 -19808.77162 kin. ener. [Kcal/mol] : 0.01080 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15503.193 E(kin)=350.688 temperature=25.155 | | Etotal =-15853.881 grad(E)=11.695 E(BOND)=713.014 E(ANGL)=363.913 | | E(DIHE)=2263.461 E(IMPR)=107.596 E(VDW )=1244.407 E(ELEC)=-20579.797 | | E(HARM)=0.000 E(CDIH)=10.969 E(NCS )=0.000 E(NOE )=22.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15896.169 E(kin)=362.982 temperature=26.037 | | Etotal =-16259.151 grad(E)=8.103 E(BOND)=621.994 E(ANGL)=282.878 | | E(DIHE)=2257.649 E(IMPR)=83.519 E(VDW )=1302.346 E(ELEC)=-20838.267 | | E(HARM)=0.000 E(CDIH)=9.119 E(NCS )=0.000 E(NOE )=21.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15752.228 E(kin)=396.353 temperature=28.430 | | Etotal =-16148.581 grad(E)=8.798 E(BOND)=617.804 E(ANGL)=297.883 | | E(DIHE)=2261.672 E(IMPR)=92.240 E(VDW )=1246.300 E(ELEC)=-20695.804 | | E(HARM)=0.000 E(CDIH)=9.180 E(NCS )=0.000 E(NOE )=22.145 | | 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)=118.545 E(kin)=26.092 temperature=1.872 | | Etotal =97.442 grad(E)=0.750 E(BOND)=18.970 E(ANGL)=17.450 | | E(DIHE)=2.093 E(IMPR)=4.823 E(VDW )=27.754 E(ELEC)=86.329 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=0.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15949.864 E(kin)=353.834 temperature=25.381 | | Etotal =-16303.697 grad(E)=7.612 E(BOND)=625.860 E(ANGL)=276.855 | | E(DIHE)=2258.437 E(IMPR)=86.296 E(VDW )=1405.499 E(ELEC)=-20987.769 | | E(HARM)=0.000 E(CDIH)=8.479 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15929.861 E(kin)=354.713 temperature=25.444 | | Etotal =-16284.575 grad(E)=7.867 E(BOND)=603.124 E(ANGL)=278.068 | | E(DIHE)=2259.929 E(IMPR)=87.870 E(VDW )=1360.438 E(ELEC)=-20905.622 | | E(HARM)=0.000 E(CDIH)=9.572 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)=14.482 E(kin)=7.555 temperature=0.542 | | Etotal =14.013 grad(E)=0.263 E(BOND)=12.388 E(ANGL)=5.725 | | E(DIHE)=0.880 E(IMPR)=2.183 E(VDW )=32.831 E(ELEC)=48.041 | | E(HARM)=0.000 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=0.785 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15841.045 E(kin)=375.533 temperature=26.937 | | Etotal =-16216.578 grad(E)=8.333 E(BOND)=610.464 E(ANGL)=287.976 | | E(DIHE)=2260.800 E(IMPR)=90.055 E(VDW )=1303.369 E(ELEC)=-20800.713 | | E(HARM)=0.000 E(CDIH)=9.376 E(NCS )=0.000 E(NOE )=22.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.555 E(kin)=28.327 temperature=2.032 | | Etotal =97.310 grad(E)=0.730 E(BOND)=17.622 E(ANGL)=16.334 | | E(DIHE)=1.827 E(IMPR)=4.334 E(VDW )=64.660 E(ELEC)=126.040 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=0.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15951.855 E(kin)=353.295 temperature=25.342 | | Etotal =-16305.150 grad(E)=7.684 E(BOND)=611.680 E(ANGL)=267.345 | | E(DIHE)=2257.043 E(IMPR)=86.507 E(VDW )=1346.326 E(ELEC)=-20906.736 | | E(HARM)=0.000 E(CDIH)=9.766 E(NCS )=0.000 E(NOE )=22.919 | | 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)=-15952.441 E(kin)=348.858 temperature=25.024 | | Etotal =-16301.299 grad(E)=7.753 E(BOND)=601.876 E(ANGL)=275.431 | | E(DIHE)=2256.875 E(IMPR)=86.597 E(VDW )=1378.856 E(ELEC)=-20933.270 | | E(HARM)=0.000 E(CDIH)=10.897 E(NCS )=0.000 E(NOE )=21.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.427 E(kin)=5.423 temperature=0.389 | | Etotal =5.293 grad(E)=0.149 E(BOND)=11.434 E(ANGL)=4.804 | | E(DIHE)=1.538 E(IMPR)=2.541 E(VDW )=18.251 E(ELEC)=23.402 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=0.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15878.177 E(kin)=366.641 temperature=26.299 | | Etotal =-16244.818 grad(E)=8.140 E(BOND)=607.601 E(ANGL)=283.794 | | E(DIHE)=2259.492 E(IMPR)=88.902 E(VDW )=1328.532 E(ELEC)=-20844.899 | | E(HARM)=0.000 E(CDIH)=9.883 E(NCS )=0.000 E(NOE )=21.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.011 E(kin)=26.512 temperature=1.902 | | Etotal =88.978 grad(E)=0.661 E(BOND)=16.340 E(ANGL)=14.850 | | E(DIHE)=2.537 E(IMPR)=4.163 E(VDW )=64.534 E(ELEC)=121.153 | | E(HARM)=0.000 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=0.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15924.173 E(kin)=339.926 temperature=24.383 | | Etotal =-16264.099 grad(E)=8.187 E(BOND)=616.485 E(ANGL)=280.650 | | E(DIHE)=2259.333 E(IMPR)=87.704 E(VDW )=1320.397 E(ELEC)=-20862.883 | | E(HARM)=0.000 E(CDIH)=10.809 E(NCS )=0.000 E(NOE )=23.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15940.626 E(kin)=345.009 temperature=24.748 | | Etotal =-16285.634 grad(E)=7.820 E(BOND)=600.023 E(ANGL)=274.182 | | E(DIHE)=2258.073 E(IMPR)=87.094 E(VDW )=1328.427 E(ELEC)=-20867.340 | | E(HARM)=0.000 E(CDIH)=10.051 E(NCS )=0.000 E(NOE )=23.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.780 E(kin)=3.568 temperature=0.256 | | Etotal =10.181 grad(E)=0.122 E(BOND)=11.600 E(ANGL)=3.465 | | E(DIHE)=1.288 E(IMPR)=2.593 E(VDW )=5.930 E(ELEC)=13.696 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=0.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15893.789 E(kin)=361.233 temperature=25.911 | | Etotal =-16255.022 grad(E)=8.060 E(BOND)=605.707 E(ANGL)=281.391 | | E(DIHE)=2259.137 E(IMPR)=88.450 E(VDW )=1328.505 E(ELEC)=-20850.509 | | E(HARM)=0.000 E(CDIH)=9.925 E(NCS )=0.000 E(NOE )=22.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.632 E(kin)=24.861 temperature=1.783 | | Etotal =79.222 grad(E)=0.592 E(BOND)=15.641 E(ANGL)=13.628 | | E(DIHE)=2.371 E(IMPR)=3.911 E(VDW )=55.967 E(ELEC)=105.593 | | E(HARM)=0.000 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=1.134 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74311 -17.35105 -21.46582 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14031 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16264.099 grad(E)=8.187 E(BOND)=616.485 E(ANGL)=280.650 | | E(DIHE)=2259.333 E(IMPR)=87.704 E(VDW )=1320.397 E(ELEC)=-20862.883 | | E(HARM)=0.000 E(CDIH)=10.809 E(NCS )=0.000 E(NOE )=23.405 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16272.130 grad(E)=7.877 E(BOND)=612.629 E(ANGL)=277.393 | | E(DIHE)=2259.323 E(IMPR)=86.883 E(VDW )=1320.253 E(ELEC)=-20862.774 | | E(HARM)=0.000 E(CDIH)=10.760 E(NCS )=0.000 E(NOE )=23.402 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16330.367 grad(E)=5.372 E(BOND)=583.312 E(ANGL)=254.256 | | E(DIHE)=2259.281 E(IMPR)=81.768 E(VDW )=1319.049 E(ELEC)=-20861.791 | | E(HARM)=0.000 E(CDIH)=10.378 E(NCS )=0.000 E(NOE )=23.379 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16371.487 grad(E)=4.688 E(BOND)=554.957 E(ANGL)=240.638 | | E(DIHE)=2259.431 E(IMPR)=82.914 E(VDW )=1317.297 E(ELEC)=-20860.010 | | E(HARM)=0.000 E(CDIH)=9.934 E(NCS )=0.000 E(NOE )=23.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16385.957 grad(E)=7.011 E(BOND)=535.339 E(ANGL)=235.975 | | E(DIHE)=2259.949 E(IMPR)=92.656 E(VDW )=1315.933 E(ELEC)=-20858.836 | | E(HARM)=0.000 E(CDIH)=9.895 E(NCS )=0.000 E(NOE )=23.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16393.651 grad(E)=4.055 E(BOND)=540.633 E(ANGL)=237.018 | | E(DIHE)=2259.718 E(IMPR)=78.743 E(VDW )=1316.398 E(ELEC)=-20859.271 | | E(HARM)=0.000 E(CDIH)=9.900 E(NCS )=0.000 E(NOE )=23.210 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16417.800 grad(E)=2.319 E(BOND)=528.588 E(ANGL)=230.644 | | E(DIHE)=2259.390 E(IMPR)=73.983 E(VDW )=1315.551 E(ELEC)=-20858.884 | | E(HARM)=0.000 E(CDIH)=9.929 E(NCS )=0.000 E(NOE )=22.999 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16424.163 grad(E)=2.570 E(BOND)=525.092 E(ANGL)=228.151 | | E(DIHE)=2259.197 E(IMPR)=74.149 E(VDW )=1314.979 E(ELEC)=-20858.566 | | E(HARM)=0.000 E(CDIH)=9.999 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16435.285 grad(E)=2.919 E(BOND)=520.265 E(ANGL)=224.764 | | E(DIHE)=2258.718 E(IMPR)=74.367 E(VDW )=1313.369 E(ELEC)=-20859.103 | | E(HARM)=0.000 E(CDIH)=9.651 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-16435.381 grad(E)=2.663 E(BOND)=520.472 E(ANGL)=224.925 | | E(DIHE)=2258.742 E(IMPR)=73.667 E(VDW )=1313.498 E(ELEC)=-20859.057 | | E(HARM)=0.000 E(CDIH)=9.676 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16447.644 grad(E)=2.644 E(BOND)=516.510 E(ANGL)=221.584 | | E(DIHE)=2258.698 E(IMPR)=73.348 E(VDW )=1311.431 E(ELEC)=-20861.313 | | E(HARM)=0.000 E(CDIH)=9.504 E(NCS )=0.000 E(NOE )=22.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16447.752 grad(E)=2.903 E(BOND)=516.386 E(ANGL)=221.394 | | E(DIHE)=2258.698 E(IMPR)=74.004 E(VDW )=1311.233 E(ELEC)=-20861.545 | | E(HARM)=0.000 E(CDIH)=9.492 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16460.488 grad(E)=2.616 E(BOND)=514.016 E(ANGL)=218.390 | | E(DIHE)=2258.740 E(IMPR)=73.218 E(VDW )=1308.853 E(ELEC)=-20865.723 | | E(HARM)=0.000 E(CDIH)=9.499 E(NCS )=0.000 E(NOE )=22.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16460.499 grad(E)=2.693 E(BOND)=514.027 E(ANGL)=218.355 | | E(DIHE)=2258.746 E(IMPR)=73.416 E(VDW )=1308.788 E(ELEC)=-20865.848 | | E(HARM)=0.000 E(CDIH)=9.500 E(NCS )=0.000 E(NOE )=22.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16468.333 grad(E)=3.210 E(BOND)=513.399 E(ANGL)=216.840 | | E(DIHE)=2258.576 E(IMPR)=75.345 E(VDW )=1307.034 E(ELEC)=-20871.478 | | E(HARM)=0.000 E(CDIH)=9.488 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16469.029 grad(E)=2.425 E(BOND)=513.123 E(ANGL)=216.902 | | E(DIHE)=2258.605 E(IMPR)=73.234 E(VDW )=1307.385 E(ELEC)=-20870.233 | | E(HARM)=0.000 E(CDIH)=9.481 E(NCS )=0.000 E(NOE )=22.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16479.111 grad(E)=1.712 E(BOND)=513.230 E(ANGL)=215.549 | | E(DIHE)=2258.384 E(IMPR)=71.499 E(VDW )=1306.219 E(ELEC)=-20875.750 | | E(HARM)=0.000 E(CDIH)=9.341 E(NCS )=0.000 E(NOE )=22.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16481.770 grad(E)=2.405 E(BOND)=515.137 E(ANGL)=215.428 | | E(DIHE)=2258.310 E(IMPR)=72.689 E(VDW )=1305.407 E(ELEC)=-20880.369 | | E(HARM)=0.000 E(CDIH)=9.246 E(NCS )=0.000 E(NOE )=22.382 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16495.055 grad(E)=2.557 E(BOND)=518.106 E(ANGL)=213.948 | | E(DIHE)=2258.413 E(IMPR)=73.153 E(VDW )=1303.406 E(ELEC)=-20893.469 | | E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=22.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16495.104 grad(E)=2.718 E(BOND)=518.502 E(ANGL)=214.020 | | E(DIHE)=2258.429 E(IMPR)=73.573 E(VDW )=1303.305 E(ELEC)=-20894.312 | | E(HARM)=0.000 E(CDIH)=9.075 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16501.116 grad(E)=3.912 E(BOND)=524.155 E(ANGL)=214.769 | | E(DIHE)=2258.396 E(IMPR)=77.011 E(VDW )=1301.848 E(ELEC)=-20908.686 | | E(HARM)=0.000 E(CDIH)=9.178 E(NCS )=0.000 E(NOE )=22.213 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16503.713 grad(E)=2.334 E(BOND)=521.255 E(ANGL)=214.016 | | E(DIHE)=2258.389 E(IMPR)=72.605 E(VDW )=1302.249 E(ELEC)=-20903.602 | | E(HARM)=0.000 E(CDIH)=9.136 E(NCS )=0.000 E(NOE )=22.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16512.313 grad(E)=1.341 E(BOND)=522.604 E(ANGL)=212.914 | | E(DIHE)=2258.269 E(IMPR)=70.747 E(VDW )=1301.551 E(ELEC)=-20909.845 | | E(HARM)=0.000 E(CDIH)=9.295 E(NCS )=0.000 E(NOE )=22.153 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16513.543 grad(E)=1.636 E(BOND)=524.603 E(ANGL)=212.894 | | E(DIHE)=2258.242 E(IMPR)=71.172 E(VDW )=1301.281 E(ELEC)=-20913.255 | | E(HARM)=0.000 E(CDIH)=9.411 E(NCS )=0.000 E(NOE )=22.109 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-16519.263 grad(E)=1.466 E(BOND)=524.549 E(ANGL)=211.432 | | E(DIHE)=2258.202 E(IMPR)=70.771 E(VDW )=1300.702 E(ELEC)=-20916.325 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=21.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16519.464 grad(E)=1.759 E(BOND)=524.822 E(ANGL)=211.286 | | E(DIHE)=2258.207 E(IMPR)=71.257 E(VDW )=1300.596 E(ELEC)=-20917.018 | | E(HARM)=0.000 E(CDIH)=9.422 E(NCS )=0.000 E(NOE )=21.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-16525.258 grad(E)=1.981 E(BOND)=523.798 E(ANGL)=210.195 | | E(DIHE)=2258.069 E(IMPR)=71.685 E(VDW )=1300.020 E(ELEC)=-20920.261 | | E(HARM)=0.000 E(CDIH)=9.424 E(NCS )=0.000 E(NOE )=21.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16525.261 grad(E)=1.940 E(BOND)=523.796 E(ANGL)=210.200 | | E(DIHE)=2258.071 E(IMPR)=71.599 E(VDW )=1300.029 E(ELEC)=-20920.194 | | E(HARM)=0.000 E(CDIH)=9.424 E(NCS )=0.000 E(NOE )=21.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16532.402 grad(E)=1.443 E(BOND)=521.614 E(ANGL)=209.974 | | E(DIHE)=2258.248 E(IMPR)=70.445 E(VDW )=1299.560 E(ELEC)=-20923.332 | | E(HARM)=0.000 E(CDIH)=9.391 E(NCS )=0.000 E(NOE )=21.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16532.810 grad(E)=1.785 E(BOND)=521.433 E(ANGL)=210.225 | | E(DIHE)=2258.324 E(IMPR)=70.950 E(VDW )=1299.480 E(ELEC)=-20924.277 | | E(HARM)=0.000 E(CDIH)=9.387 E(NCS )=0.000 E(NOE )=21.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-16538.447 grad(E)=1.928 E(BOND)=518.674 E(ANGL)=210.197 | | E(DIHE)=2257.813 E(IMPR)=71.755 E(VDW )=1299.339 E(ELEC)=-20927.191 | | E(HARM)=0.000 E(CDIH)=9.357 E(NCS )=0.000 E(NOE )=21.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16538.525 grad(E)=1.717 E(BOND)=518.785 E(ANGL)=210.111 | | E(DIHE)=2257.859 E(IMPR)=71.304 E(VDW )=1299.335 E(ELEC)=-20926.888 | | E(HARM)=0.000 E(CDIH)=9.355 E(NCS )=0.000 E(NOE )=21.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-16540.833 grad(E)=2.507 E(BOND)=516.973 E(ANGL)=209.627 | | E(DIHE)=2257.467 E(IMPR)=73.043 E(VDW )=1299.506 E(ELEC)=-20928.416 | | E(HARM)=0.000 E(CDIH)=9.307 E(NCS )=0.000 E(NOE )=21.660 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-16541.914 grad(E)=1.476 E(BOND)=517.278 E(ANGL)=209.583 | | E(DIHE)=2257.602 E(IMPR)=71.121 E(VDW )=1299.410 E(ELEC)=-20927.868 | | E(HARM)=0.000 E(CDIH)=9.320 E(NCS )=0.000 E(NOE )=21.641 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16545.274 grad(E)=1.078 E(BOND)=516.186 E(ANGL)=208.770 | | E(DIHE)=2257.649 E(IMPR)=70.213 E(VDW )=1299.549 E(ELEC)=-20928.669 | | E(HARM)=0.000 E(CDIH)=9.307 E(NCS )=0.000 E(NOE )=21.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16545.729 grad(E)=1.449 E(BOND)=515.928 E(ANGL)=208.532 | | E(DIHE)=2257.688 E(IMPR)=70.488 E(VDW )=1299.651 E(ELEC)=-20929.088 | | E(HARM)=0.000 E(CDIH)=9.310 E(NCS )=0.000 E(NOE )=21.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16549.506 grad(E)=1.834 E(BOND)=515.558 E(ANGL)=207.544 | | E(DIHE)=2257.629 E(IMPR)=70.655 E(VDW )=1300.042 E(ELEC)=-20932.276 | | E(HARM)=0.000 E(CDIH)=9.385 E(NCS )=0.000 E(NOE )=21.958 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16549.509 grad(E)=1.886 E(BOND)=515.566 E(ANGL)=207.529 | | E(DIHE)=2257.628 E(IMPR)=70.729 E(VDW )=1300.056 E(ELEC)=-20932.368 | | E(HARM)=0.000 E(CDIH)=9.388 E(NCS )=0.000 E(NOE )=21.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16554.323 grad(E)=1.147 E(BOND)=516.191 E(ANGL)=207.232 | | E(DIHE)=2257.440 E(IMPR)=69.783 E(VDW )=1300.551 E(ELEC)=-20937.130 | | E(HARM)=0.000 E(CDIH)=9.425 E(NCS )=0.000 E(NOE )=22.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16554.714 grad(E)=1.412 E(BOND)=516.801 E(ANGL)=207.363 | | E(DIHE)=2257.381 E(IMPR)=70.156 E(VDW )=1300.788 E(ELEC)=-20938.918 | | E(HARM)=0.000 E(CDIH)=9.444 E(NCS )=0.000 E(NOE )=22.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16558.813 grad(E)=1.103 E(BOND)=517.535 E(ANGL)=207.077 | | E(DIHE)=2257.278 E(IMPR)=70.084 E(VDW )=1301.521 E(ELEC)=-20944.059 | | E(HARM)=0.000 E(CDIH)=9.381 E(NCS )=0.000 E(NOE )=22.370 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-16559.642 grad(E)=1.590 E(BOND)=518.673 E(ANGL)=207.244 | | E(DIHE)=2257.223 E(IMPR)=70.934 E(VDW )=1302.104 E(ELEC)=-20947.623 | | E(HARM)=0.000 E(CDIH)=9.359 E(NCS )=0.000 E(NOE )=22.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-16561.715 grad(E)=2.438 E(BOND)=521.401 E(ANGL)=207.175 | | E(DIHE)=2257.084 E(IMPR)=72.252 E(VDW )=1303.715 E(ELEC)=-20955.262 | | E(HARM)=0.000 E(CDIH)=9.401 E(NCS )=0.000 E(NOE )=22.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-16562.762 grad(E)=1.432 E(BOND)=520.073 E(ANGL)=207.013 | | E(DIHE)=2257.127 E(IMPR)=70.542 E(VDW )=1303.081 E(ELEC)=-20952.468 | | E(HARM)=0.000 E(CDIH)=9.381 E(NCS )=0.000 E(NOE )=22.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16566.230 grad(E)=0.980 E(BOND)=520.424 E(ANGL)=206.176 | | E(DIHE)=2257.104 E(IMPR)=69.656 E(VDW )=1303.843 E(ELEC)=-20955.332 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=22.484 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16566.757 grad(E)=1.307 E(BOND)=521.048 E(ANGL)=205.966 | | E(DIHE)=2257.105 E(IMPR)=69.825 E(VDW )=1304.323 E(ELEC)=-20956.957 | | E(HARM)=0.000 E(CDIH)=9.449 E(NCS )=0.000 E(NOE )=22.483 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16569.829 grad(E)=1.420 E(BOND)=521.770 E(ANGL)=205.139 | | E(DIHE)=2256.811 E(IMPR)=69.798 E(VDW )=1305.530 E(ELEC)=-20960.805 | | E(HARM)=0.000 E(CDIH)=9.468 E(NCS )=0.000 E(NOE )=22.461 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16569.845 grad(E)=1.324 E(BOND)=521.671 E(ANGL)=205.165 | | E(DIHE)=2256.829 E(IMPR)=69.670 E(VDW )=1305.444 E(ELEC)=-20960.553 | | E(HARM)=0.000 E(CDIH)=9.466 E(NCS )=0.000 E(NOE )=22.462 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-16572.441 grad(E)=1.453 E(BOND)=522.228 E(ANGL)=204.819 | | E(DIHE)=2256.750 E(IMPR)=69.858 E(VDW )=1306.642 E(ELEC)=-20964.629 | | E(HARM)=0.000 E(CDIH)=9.459 E(NCS )=0.000 E(NOE )=22.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16572.509 grad(E)=1.240 E(BOND)=522.062 E(ANGL)=204.816 | | E(DIHE)=2256.759 E(IMPR)=69.565 E(VDW )=1306.467 E(ELEC)=-20964.072 | | E(HARM)=0.000 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=22.436 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16575.482 grad(E)=1.076 E(BOND)=521.811 E(ANGL)=204.734 | | E(DIHE)=2256.650 E(IMPR)=69.462 E(VDW )=1307.354 E(ELEC)=-20967.410 | | E(HARM)=0.000 E(CDIH)=9.523 E(NCS )=0.000 E(NOE )=22.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-16575.725 grad(E)=1.407 E(BOND)=521.933 E(ANGL)=204.850 | | E(DIHE)=2256.615 E(IMPR)=69.898 E(VDW )=1307.716 E(ELEC)=-20968.671 | | E(HARM)=0.000 E(CDIH)=9.551 E(NCS )=0.000 E(NOE )=22.382 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16577.648 grad(E)=1.963 E(BOND)=521.150 E(ANGL)=204.756 | | E(DIHE)=2256.409 E(IMPR)=71.174 E(VDW )=1309.271 E(ELEC)=-20972.401 | | E(HARM)=0.000 E(CDIH)=9.669 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-16578.018 grad(E)=1.342 E(BOND)=521.239 E(ANGL)=204.689 | | E(DIHE)=2256.465 E(IMPR)=70.149 E(VDW )=1308.805 E(ELEC)=-20971.336 | | E(HARM)=0.000 E(CDIH)=9.632 E(NCS )=0.000 E(NOE )=22.340 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16580.826 grad(E)=0.809 E(BOND)=519.905 E(ANGL)=204.169 | | E(DIHE)=2256.396 E(IMPR)=69.729 E(VDW )=1309.953 E(ELEC)=-20972.946 | | E(HARM)=0.000 E(CDIH)=9.659 E(NCS )=0.000 E(NOE )=22.310 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16581.200 grad(E)=1.013 E(BOND)=519.546 E(ANGL)=204.109 | | E(DIHE)=2256.369 E(IMPR)=69.992 E(VDW )=1310.584 E(ELEC)=-20973.778 | | E(HARM)=0.000 E(CDIH)=9.681 E(NCS )=0.000 E(NOE )=22.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16583.503 grad(E)=0.823 E(BOND)=518.083 E(ANGL)=203.925 | | E(DIHE)=2256.311 E(IMPR)=69.828 E(VDW )=1311.701 E(ELEC)=-20975.207 | | E(HARM)=0.000 E(CDIH)=9.570 E(NCS )=0.000 E(NOE )=22.288 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-16583.689 grad(E)=1.066 E(BOND)=517.737 E(ANGL)=203.988 | | E(DIHE)=2256.294 E(IMPR)=70.074 E(VDW )=1312.139 E(ELEC)=-20975.743 | | E(HARM)=0.000 E(CDIH)=9.535 E(NCS )=0.000 E(NOE )=22.285 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-16584.620 grad(E)=1.875 E(BOND)=517.198 E(ANGL)=204.670 | | E(DIHE)=2256.168 E(IMPR)=70.808 E(VDW )=1313.881 E(ELEC)=-20979.210 | | E(HARM)=0.000 E(CDIH)=9.639 E(NCS )=0.000 E(NOE )=22.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-16585.220 grad(E)=1.078 E(BOND)=517.247 E(ANGL)=204.303 | | E(DIHE)=2256.212 E(IMPR)=69.855 E(VDW )=1313.194 E(ELEC)=-20977.877 | | E(HARM)=0.000 E(CDIH)=9.597 E(NCS )=0.000 E(NOE )=22.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16587.102 grad(E)=0.795 E(BOND)=517.333 E(ANGL)=204.802 | | E(DIHE)=2256.202 E(IMPR)=69.160 E(VDW )=1314.364 E(ELEC)=-20980.905 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=22.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16587.206 grad(E)=0.979 E(BOND)=517.469 E(ANGL)=205.023 | | E(DIHE)=2256.203 E(IMPR)=69.203 E(VDW )=1314.723 E(ELEC)=-20981.805 | | E(HARM)=0.000 E(CDIH)=9.831 E(NCS )=0.000 E(NOE )=22.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16589.357 grad(E)=0.769 E(BOND)=517.859 E(ANGL)=205.121 | | E(DIHE)=2256.231 E(IMPR)=68.671 E(VDW )=1316.173 E(ELEC)=-20985.320 | | E(HARM)=0.000 E(CDIH)=9.871 E(NCS )=0.000 E(NOE )=22.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-16589.592 grad(E)=1.026 E(BOND)=518.237 E(ANGL)=205.303 | | E(DIHE)=2256.254 E(IMPR)=68.798 E(VDW )=1316.858 E(ELEC)=-20986.922 | | E(HARM)=0.000 E(CDIH)=9.894 E(NCS )=0.000 E(NOE )=21.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-16591.451 grad(E)=1.286 E(BOND)=518.890 E(ANGL)=204.820 | | E(DIHE)=2256.362 E(IMPR)=69.224 E(VDW )=1319.317 E(ELEC)=-20991.590 | | E(HARM)=0.000 E(CDIH)=9.682 E(NCS )=0.000 E(NOE )=21.844 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-16591.546 grad(E)=1.038 E(BOND)=518.668 E(ANGL)=204.840 | | E(DIHE)=2256.339 E(IMPR)=68.907 E(VDW )=1318.862 E(ELEC)=-20990.748 | | E(HARM)=0.000 E(CDIH)=9.717 E(NCS )=0.000 E(NOE )=21.869 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-16593.132 grad(E)=1.095 E(BOND)=519.351 E(ANGL)=204.237 | | E(DIHE)=2256.350 E(IMPR)=69.328 E(VDW )=1321.020 E(ELEC)=-20994.821 | | E(HARM)=0.000 E(CDIH)=9.637 E(NCS )=0.000 E(NOE )=21.766 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16593.190 grad(E)=0.907 E(BOND)=519.175 E(ANGL)=204.292 | | E(DIHE)=2256.346 E(IMPR)=69.074 E(VDW )=1320.671 E(ELEC)=-20994.178 | | E(HARM)=0.000 E(CDIH)=9.648 E(NCS )=0.000 E(NOE )=21.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16594.859 grad(E)=0.758 E(BOND)=519.752 E(ANGL)=204.028 | | E(DIHE)=2256.253 E(IMPR)=68.998 E(VDW )=1322.157 E(ELEC)=-20997.496 | | E(HARM)=0.000 E(CDIH)=9.729 E(NCS )=0.000 E(NOE )=21.719 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-16595.065 grad(E)=1.039 E(BOND)=520.214 E(ANGL)=204.010 | | E(DIHE)=2256.213 E(IMPR)=69.260 E(VDW )=1322.912 E(ELEC)=-20999.140 | | E(HARM)=0.000 E(CDIH)=9.776 E(NCS )=0.000 E(NOE )=21.689 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16595.972 grad(E)=1.608 E(BOND)=521.543 E(ANGL)=204.291 | | E(DIHE)=2255.999 E(IMPR)=70.041 E(VDW )=1325.332 E(ELEC)=-21004.581 | | E(HARM)=0.000 E(CDIH)=9.791 E(NCS )=0.000 E(NOE )=21.613 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-16596.301 grad(E)=1.002 E(BOND)=521.004 E(ANGL)=204.131 | | E(DIHE)=2256.069 E(IMPR)=69.307 E(VDW )=1324.495 E(ELEC)=-21002.729 | | E(HARM)=0.000 E(CDIH)=9.784 E(NCS )=0.000 E(NOE )=21.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16597.925 grad(E)=0.666 E(BOND)=521.378 E(ANGL)=204.160 | | E(DIHE)=2255.961 E(IMPR)=69.136 E(VDW )=1326.083 E(ELEC)=-21005.935 | | E(HARM)=0.000 E(CDIH)=9.683 E(NCS )=0.000 E(NOE )=21.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-16598.241 grad(E)=0.887 E(BOND)=521.869 E(ANGL)=204.331 | | E(DIHE)=2255.896 E(IMPR)=69.367 E(VDW )=1327.183 E(ELEC)=-21008.100 | | E(HARM)=0.000 E(CDIH)=9.622 E(NCS )=0.000 E(NOE )=21.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-16599.561 grad(E)=1.193 E(BOND)=521.393 E(ANGL)=203.867 | | E(DIHE)=2255.959 E(IMPR)=69.764 E(VDW )=1329.270 E(ELEC)=-21011.062 | | E(HARM)=0.000 E(CDIH)=9.661 E(NCS )=0.000 E(NOE )=21.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16599.585 grad(E)=1.047 E(BOND)=521.419 E(ANGL)=203.898 | | E(DIHE)=2255.950 E(IMPR)=69.599 E(VDW )=1329.019 E(ELEC)=-21010.713 | | E(HARM)=0.000 E(CDIH)=9.656 E(NCS )=0.000 E(NOE )=21.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16601.086 grad(E)=0.743 E(BOND)=520.747 E(ANGL)=203.519 | | E(DIHE)=2255.912 E(IMPR)=69.425 E(VDW )=1330.943 E(ELEC)=-21013.026 | | E(HARM)=0.000 E(CDIH)=9.802 E(NCS )=0.000 E(NOE )=21.592 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-16601.107 grad(E)=0.827 E(BOND)=520.701 E(ANGL)=203.500 | | E(DIHE)=2255.908 E(IMPR)=69.497 E(VDW )=1331.202 E(ELEC)=-21013.330 | | E(HARM)=0.000 E(CDIH)=9.822 E(NCS )=0.000 E(NOE )=21.593 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16602.406 grad(E)=0.615 E(BOND)=520.264 E(ANGL)=203.634 | | E(DIHE)=2255.764 E(IMPR)=69.293 E(VDW )=1332.583 E(ELEC)=-21015.373 | | E(HARM)=0.000 E(CDIH)=9.838 E(NCS )=0.000 E(NOE )=21.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-16602.591 grad(E)=0.836 E(BOND)=520.163 E(ANGL)=203.793 | | E(DIHE)=2255.693 E(IMPR)=69.454 E(VDW )=1333.353 E(ELEC)=-21016.487 | | E(HARM)=0.000 E(CDIH)=9.852 E(NCS )=0.000 E(NOE )=21.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-16603.701 grad(E)=1.129 E(BOND)=520.061 E(ANGL)=204.459 | | E(DIHE)=2255.783 E(IMPR)=69.378 E(VDW )=1335.574 E(ELEC)=-21020.359 | | E(HARM)=0.000 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=21.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-16603.777 grad(E)=0.885 E(BOND)=520.020 E(ANGL)=204.283 | | E(DIHE)=2255.764 E(IMPR)=69.209 E(VDW )=1335.119 E(ELEC)=-21019.579 | | E(HARM)=0.000 E(CDIH)=9.831 E(NCS )=0.000 E(NOE )=21.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16605.003 grad(E)=0.751 E(BOND)=519.934 E(ANGL)=204.553 | | E(DIHE)=2255.700 E(IMPR)=68.980 E(VDW )=1337.062 E(ELEC)=-21022.666 | | E(HARM)=0.000 E(CDIH)=9.871 E(NCS )=0.000 E(NOE )=21.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16605.005 grad(E)=0.777 E(BOND)=519.941 E(ANGL)=204.569 | | E(DIHE)=2255.698 E(IMPR)=68.996 E(VDW )=1337.133 E(ELEC)=-21022.777 | | E(HARM)=0.000 E(CDIH)=9.873 E(NCS )=0.000 E(NOE )=21.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16606.231 grad(E)=0.673 E(BOND)=519.537 E(ANGL)=204.336 | | E(DIHE)=2255.593 E(IMPR)=68.845 E(VDW )=1338.724 E(ELEC)=-21024.741 | | E(HARM)=0.000 E(CDIH)=9.908 E(NCS )=0.000 E(NOE )=21.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-16606.334 grad(E)=0.883 E(BOND)=519.480 E(ANGL)=204.312 | | E(DIHE)=2255.555 E(IMPR)=68.975 E(VDW )=1339.347 E(ELEC)=-21025.495 | | E(HARM)=0.000 E(CDIH)=9.925 E(NCS )=0.000 E(NOE )=21.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16607.246 grad(E)=1.095 E(BOND)=519.548 E(ANGL)=204.098 | | E(DIHE)=2255.444 E(IMPR)=69.235 E(VDW )=1341.654 E(ELEC)=-21028.684 | | E(HARM)=0.000 E(CDIH)=9.872 E(NCS )=0.000 E(NOE )=21.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-16607.346 grad(E)=0.809 E(BOND)=519.480 E(ANGL)=204.113 | | E(DIHE)=2255.469 E(IMPR)=68.954 E(VDW )=1341.097 E(ELEC)=-21027.924 | | E(HARM)=0.000 E(CDIH)=9.884 E(NCS )=0.000 E(NOE )=21.583 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16608.535 grad(E)=0.608 E(BOND)=519.865 E(ANGL)=203.903 | | E(DIHE)=2255.417 E(IMPR)=68.892 E(VDW )=1342.611 E(ELEC)=-21030.617 | | E(HARM)=0.000 E(CDIH)=9.786 E(NCS )=0.000 E(NOE )=21.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-16608.751 grad(E)=0.851 E(BOND)=520.274 E(ANGL)=203.871 | | E(DIHE)=2255.388 E(IMPR)=69.105 E(VDW )=1343.601 E(ELEC)=-21032.347 | | E(HARM)=0.000 E(CDIH)=9.730 E(NCS )=0.000 E(NOE )=21.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-16609.080 grad(E)=1.573 E(BOND)=521.707 E(ANGL)=203.681 | | E(DIHE)=2255.353 E(IMPR)=70.098 E(VDW )=1346.274 E(ELEC)=-21037.611 | | E(HARM)=0.000 E(CDIH)=9.715 E(NCS )=0.000 E(NOE )=21.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-16609.547 grad(E)=0.811 E(BOND)=521.011 E(ANGL)=203.708 | | E(DIHE)=2255.366 E(IMPR)=69.205 E(VDW )=1345.105 E(ELEC)=-21035.331 | | E(HARM)=0.000 E(CDIH)=9.720 E(NCS )=0.000 E(NOE )=21.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16610.590 grad(E)=0.522 E(BOND)=521.654 E(ANGL)=203.457 | | E(DIHE)=2255.337 E(IMPR)=69.140 E(VDW )=1346.584 E(ELEC)=-21038.271 | | E(HARM)=0.000 E(CDIH)=9.789 E(NCS )=0.000 E(NOE )=21.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16610.871 grad(E)=0.664 E(BOND)=522.411 E(ANGL)=203.376 | | E(DIHE)=2255.318 E(IMPR)=69.314 E(VDW )=1347.865 E(ELEC)=-21040.776 | | E(HARM)=0.000 E(CDIH)=9.856 E(NCS )=0.000 E(NOE )=21.765 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-16612.015 grad(E)=0.595 E(BOND)=522.584 E(ANGL)=203.067 | | E(DIHE)=2255.274 E(IMPR)=69.176 E(VDW )=1349.689 E(ELEC)=-21043.442 | | E(HARM)=0.000 E(CDIH)=9.815 E(NCS )=0.000 E(NOE )=21.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-16612.116 grad(E)=0.785 E(BOND)=522.757 E(ANGL)=203.017 | | E(DIHE)=2255.260 E(IMPR)=69.276 E(VDW )=1350.422 E(ELEC)=-21044.495 | | E(HARM)=0.000 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=21.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-16612.981 grad(E)=1.091 E(BOND)=522.814 E(ANGL)=202.851 | | E(DIHE)=2255.118 E(IMPR)=69.491 E(VDW )=1352.955 E(ELEC)=-21047.913 | | E(HARM)=0.000 E(CDIH)=9.805 E(NCS )=0.000 E(NOE )=21.898 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-16613.070 grad(E)=0.817 E(BOND)=522.752 E(ANGL)=202.854 | | E(DIHE)=2255.150 E(IMPR)=69.246 E(VDW )=1352.358 E(ELEC)=-21047.118 | | E(HARM)=0.000 E(CDIH)=9.804 E(NCS )=0.000 E(NOE )=21.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16614.157 grad(E)=0.664 E(BOND)=522.657 E(ANGL)=202.699 | | E(DIHE)=2255.124 E(IMPR)=69.270 E(VDW )=1354.356 E(ELEC)=-21049.998 | | E(HARM)=0.000 E(CDIH)=9.835 E(NCS )=0.000 E(NOE )=21.900 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16614.178 grad(E)=0.759 E(BOND)=522.679 E(ANGL)=202.700 | | E(DIHE)=2255.121 E(IMPR)=69.358 E(VDW )=1354.684 E(ELEC)=-21050.463 | | E(HARM)=0.000 E(CDIH)=9.841 E(NCS )=0.000 E(NOE )=21.902 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16615.161 grad(E)=0.716 E(BOND)=522.552 E(ANGL)=202.784 | | E(DIHE)=2255.181 E(IMPR)=69.339 E(VDW )=1356.746 E(ELEC)=-21053.479 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=21.887 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16615.162 grad(E)=0.732 E(BOND)=522.554 E(ANGL)=202.789 | | E(DIHE)=2255.183 E(IMPR)=69.352 E(VDW )=1356.791 E(ELEC)=-21053.545 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=21.887 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16616.038 grad(E)=0.738 E(BOND)=522.211 E(ANGL)=202.831 | | E(DIHE)=2254.971 E(IMPR)=69.675 E(VDW )=1358.751 E(ELEC)=-21056.069 | | E(HARM)=0.000 E(CDIH)=9.748 E(NCS )=0.000 E(NOE )=21.844 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16616.039 grad(E)=0.714 E(BOND)=522.216 E(ANGL)=202.825 | | E(DIHE)=2254.978 E(IMPR)=69.646 E(VDW )=1358.687 E(ELEC)=-21055.987 | | E(HARM)=0.000 E(CDIH)=9.751 E(NCS )=0.000 E(NOE )=21.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16617.003 grad(E)=0.545 E(BOND)=521.732 E(ANGL)=202.751 | | E(DIHE)=2254.849 E(IMPR)=69.666 E(VDW )=1360.415 E(ELEC)=-21057.907 | | E(HARM)=0.000 E(CDIH)=9.704 E(NCS )=0.000 E(NOE )=21.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16617.026 grad(E)=0.627 E(BOND)=521.685 E(ANGL)=202.762 | | E(DIHE)=2254.828 E(IMPR)=69.749 E(VDW )=1360.725 E(ELEC)=-21058.248 | | E(HARM)=0.000 E(CDIH)=9.697 E(NCS )=0.000 E(NOE )=21.777 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-16618.044 grad(E)=0.535 E(BOND)=521.263 E(ANGL)=202.584 | | E(DIHE)=2254.855 E(IMPR)=69.550 E(VDW )=1362.241 E(ELEC)=-21060.019 | | E(HARM)=0.000 E(CDIH)=9.765 E(NCS )=0.000 E(NOE )=21.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-16618.176 grad(E)=0.739 E(BOND)=521.185 E(ANGL)=202.575 | | E(DIHE)=2254.872 E(IMPR)=69.594 E(VDW )=1363.028 E(ELEC)=-21060.924 | | E(HARM)=0.000 E(CDIH)=9.805 E(NCS )=0.000 E(NOE )=21.689 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-16618.461 grad(E)=1.444 E(BOND)=521.449 E(ANGL)=202.801 | | E(DIHE)=2254.818 E(IMPR)=70.077 E(VDW )=1365.529 E(ELEC)=-21064.607 | | E(HARM)=0.000 E(CDIH)=9.881 E(NCS )=0.000 E(NOE )=21.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-16618.833 grad(E)=0.768 E(BOND)=521.269 E(ANGL)=202.655 | | E(DIHE)=2254.839 E(IMPR)=69.507 E(VDW )=1364.448 E(ELEC)=-21063.029 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=21.632 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16619.742 grad(E)=0.518 E(BOND)=521.538 E(ANGL)=202.790 | | E(DIHE)=2254.868 E(IMPR)=69.264 E(VDW )=1365.834 E(ELEC)=-21065.450 | | E(HARM)=0.000 E(CDIH)=9.840 E(NCS )=0.000 E(NOE )=21.573 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16619.901 grad(E)=0.692 E(BOND)=521.829 E(ANGL)=202.958 | | E(DIHE)=2254.889 E(IMPR)=69.296 E(VDW )=1366.714 E(ELEC)=-21066.964 | | E(HARM)=0.000 E(CDIH)=9.842 E(NCS )=0.000 E(NOE )=21.536 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-16620.649 grad(E)=0.898 E(BOND)=522.332 E(ANGL)=202.950 | | E(DIHE)=2254.951 E(IMPR)=69.457 E(VDW )=1368.437 E(ELEC)=-21070.087 | | E(HARM)=0.000 E(CDIH)=9.854 E(NCS )=0.000 E(NOE )=21.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16620.661 grad(E)=0.791 E(BOND)=522.259 E(ANGL)=202.939 | | E(DIHE)=2254.943 E(IMPR)=69.372 E(VDW )=1368.238 E(ELEC)=-21069.729 | | E(HARM)=0.000 E(CDIH)=9.852 E(NCS )=0.000 E(NOE )=21.466 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16621.541 grad(E)=0.562 E(BOND)=522.755 E(ANGL)=202.757 | | E(DIHE)=2254.934 E(IMPR)=69.479 E(VDW )=1369.758 E(ELEC)=-21072.527 | | E(HARM)=0.000 E(CDIH)=9.905 E(NCS )=0.000 E(NOE )=21.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-16621.563 grad(E)=0.644 E(BOND)=522.883 E(ANGL)=202.747 | | E(DIHE)=2254.933 E(IMPR)=69.571 E(VDW )=1370.043 E(ELEC)=-21073.043 | | E(HARM)=0.000 E(CDIH)=9.917 E(NCS )=0.000 E(NOE )=21.387 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16622.368 grad(E)=0.515 E(BOND)=523.154 E(ANGL)=202.526 | | E(DIHE)=2255.042 E(IMPR)=69.606 E(VDW )=1371.212 E(ELEC)=-21075.194 | | E(HARM)=0.000 E(CDIH)=9.931 E(NCS )=0.000 E(NOE )=21.355 | | 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= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-16622.453 grad(E)=0.688 E(BOND)=523.345 E(ANGL)=202.468 | | E(DIHE)=2255.095 E(IMPR)=69.773 E(VDW )=1371.743 E(ELEC)=-21076.158 | | E(HARM)=0.000 E(CDIH)=9.939 E(NCS )=0.000 E(NOE )=21.341 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-16623.182 grad(E)=0.835 E(BOND)=524.003 E(ANGL)=202.555 | | E(DIHE)=2255.061 E(IMPR)=69.978 E(VDW )=1373.603 E(ELEC)=-21079.591 | | E(HARM)=0.000 E(CDIH)=9.889 E(NCS )=0.000 E(NOE )=21.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16623.207 grad(E)=0.701 E(BOND)=523.874 E(ANGL)=202.524 | | E(DIHE)=2255.065 E(IMPR)=69.860 E(VDW )=1373.314 E(ELEC)=-21079.065 | | E(HARM)=0.000 E(CDIH)=9.896 E(NCS )=0.000 E(NOE )=21.323 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16624.084 grad(E)=0.568 E(BOND)=524.357 E(ANGL)=202.867 | | E(DIHE)=2254.969 E(IMPR)=69.675 E(VDW )=1374.916 E(ELEC)=-21082.049 | | E(HARM)=0.000 E(CDIH)=9.854 E(NCS )=0.000 E(NOE )=21.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16624.108 grad(E)=0.663 E(BOND)=524.485 E(ANGL)=202.957 | | E(DIHE)=2254.952 E(IMPR)=69.719 E(VDW )=1375.232 E(ELEC)=-21082.629 | | E(HARM)=0.000 E(CDIH)=9.847 E(NCS )=0.000 E(NOE )=21.328 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-16624.991 grad(E)=0.681 E(BOND)=524.530 E(ANGL)=203.245 | | E(DIHE)=2254.974 E(IMPR)=69.464 E(VDW )=1376.875 E(ELEC)=-21085.308 | | E(HARM)=0.000 E(CDIH)=9.875 E(NCS )=0.000 E(NOE )=21.354 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16624.997 grad(E)=0.741 E(BOND)=524.553 E(ANGL)=203.283 | | E(DIHE)=2254.976 E(IMPR)=69.480 E(VDW )=1377.027 E(ELEC)=-21085.551 | | E(HARM)=0.000 E(CDIH)=9.878 E(NCS )=0.000 E(NOE )=21.357 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16625.530 grad(E)=0.902 E(BOND)=524.311 E(ANGL)=203.428 | | E(DIHE)=2255.072 E(IMPR)=69.382 E(VDW )=1378.853 E(ELEC)=-21087.887 | | E(HARM)=0.000 E(CDIH)=9.925 E(NCS )=0.000 E(NOE )=21.384 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-16625.632 grad(E)=0.614 E(BOND)=524.339 E(ANGL)=203.359 | | E(DIHE)=2255.043 E(IMPR)=69.235 E(VDW )=1378.327 E(ELEC)=-21087.222 | | E(HARM)=0.000 E(CDIH)=9.911 E(NCS )=0.000 E(NOE )=21.376 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16626.290 grad(E)=0.438 E(BOND)=523.888 E(ANGL)=203.199 | | E(DIHE)=2254.991 E(IMPR)=69.209 E(VDW )=1379.194 E(ELEC)=-21088.061 | | E(HARM)=0.000 E(CDIH)=9.909 E(NCS )=0.000 E(NOE )=21.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-16626.498 grad(E)=0.616 E(BOND)=523.595 E(ANGL)=203.130 | | E(DIHE)=2254.945 E(IMPR)=69.359 E(VDW )=1380.037 E(ELEC)=-21088.864 | | E(HARM)=0.000 E(CDIH)=9.914 E(NCS )=0.000 E(NOE )=21.386 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-16626.840 grad(E)=1.206 E(BOND)=523.283 E(ANGL)=203.098 | | E(DIHE)=2254.885 E(IMPR)=69.857 E(VDW )=1381.839 E(ELEC)=-21091.220 | | E(HARM)=0.000 E(CDIH)=10.018 E(NCS )=0.000 E(NOE )=21.400 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-16627.037 grad(E)=0.718 E(BOND)=523.348 E(ANGL)=203.078 | | E(DIHE)=2254.906 E(IMPR)=69.437 E(VDW )=1381.155 E(ELEC)=-21090.334 | | E(HARM)=0.000 E(CDIH)=9.978 E(NCS )=0.000 E(NOE )=21.394 | | 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 =-16627.716 grad(E)=0.467 E(BOND)=523.335 E(ANGL)=203.195 | | E(DIHE)=2254.953 E(IMPR)=69.267 E(VDW )=1382.234 E(ELEC)=-21092.175 | | E(HARM)=0.000 E(CDIH)=10.068 E(NCS )=0.000 E(NOE )=21.407 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-16627.765 grad(E)=0.573 E(BOND)=523.379 E(ANGL)=203.269 | | E(DIHE)=2254.970 E(IMPR)=69.305 E(VDW )=1382.613 E(ELEC)=-21092.814 | | E(HARM)=0.000 E(CDIH)=10.101 E(NCS )=0.000 E(NOE )=21.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16628.408 grad(E)=0.463 E(BOND)=523.403 E(ANGL)=203.522 | | E(DIHE)=2255.017 E(IMPR)=69.150 E(VDW )=1383.432 E(ELEC)=-21094.462 | | E(HARM)=0.000 E(CDIH)=10.106 E(NCS )=0.000 E(NOE )=21.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-16628.521 grad(E)=0.659 E(BOND)=523.488 E(ANGL)=203.727 | | E(DIHE)=2255.050 E(IMPR)=69.217 E(VDW )=1383.956 E(ELEC)=-21095.501 | | E(HARM)=0.000 E(CDIH)=10.111 E(NCS )=0.000 E(NOE )=21.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-16629.205 grad(E)=0.684 E(BOND)=523.542 E(ANGL)=204.142 | | E(DIHE)=2255.002 E(IMPR)=69.117 E(VDW )=1385.265 E(ELEC)=-21097.772 | | E(HARM)=0.000 E(CDIH)=10.064 E(NCS )=0.000 E(NOE )=21.435 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-16629.212 grad(E)=0.622 E(BOND)=523.522 E(ANGL)=204.097 | | E(DIHE)=2255.006 E(IMPR)=69.086 E(VDW )=1385.149 E(ELEC)=-21097.574 | | E(HARM)=0.000 E(CDIH)=10.068 E(NCS )=0.000 E(NOE )=21.434 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16629.926 grad(E)=0.518 E(BOND)=523.455 E(ANGL)=204.219 | | E(DIHE)=2254.993 E(IMPR)=68.904 E(VDW )=1386.249 E(ELEC)=-21099.188 | | E(HARM)=0.000 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=21.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16629.945 grad(E)=0.603 E(BOND)=523.469 E(ANGL)=204.259 | | E(DIHE)=2254.992 E(IMPR)=68.936 E(VDW )=1386.461 E(ELEC)=-21099.495 | | E(HARM)=0.000 E(CDIH)=10.010 E(NCS )=0.000 E(NOE )=21.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-16630.643 grad(E)=0.653 E(BOND)=523.679 E(ANGL)=204.417 | | E(DIHE)=2255.050 E(IMPR)=68.932 E(VDW )=1387.713 E(ELEC)=-21101.801 | | E(HARM)=0.000 E(CDIH)=9.941 E(NCS )=0.000 E(NOE )=21.426 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16630.643 grad(E)=0.655 E(BOND)=523.679 E(ANGL)=204.417 | | E(DIHE)=2255.050 E(IMPR)=68.933 E(VDW )=1387.715 E(ELEC)=-21101.805 | | E(HARM)=0.000 E(CDIH)=9.941 E(NCS )=0.000 E(NOE )=21.426 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16631.093 grad(E)=0.811 E(BOND)=524.394 E(ANGL)=204.740 | | E(DIHE)=2255.052 E(IMPR)=69.237 E(VDW )=1389.031 E(ELEC)=-21104.842 | | E(HARM)=0.000 E(CDIH)=9.851 E(NCS )=0.000 E(NOE )=21.445 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-16631.158 grad(E)=0.578 E(BOND)=524.175 E(ANGL)=204.635 | | E(DIHE)=2255.050 E(IMPR)=69.031 E(VDW )=1388.683 E(ELEC)=-21104.046 | | E(HARM)=0.000 E(CDIH)=9.874 E(NCS )=0.000 E(NOE )=21.440 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16631.739 grad(E)=0.418 E(BOND)=524.613 E(ANGL)=204.754 | | E(DIHE)=2255.017 E(IMPR)=69.113 E(VDW )=1389.393 E(ELEC)=-21105.908 | | E(HARM)=0.000 E(CDIH)=9.822 E(NCS )=0.000 E(NOE )=21.458 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-16631.865 grad(E)=0.584 E(BOND)=525.020 E(ANGL)=204.894 | | E(DIHE)=2254.995 E(IMPR)=69.311 E(VDW )=1389.917 E(ELEC)=-21107.262 | | E(HARM)=0.000 E(CDIH)=9.787 E(NCS )=0.000 E(NOE )=21.472 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-16632.230 grad(E)=1.021 E(BOND)=525.336 E(ANGL)=204.846 | | E(DIHE)=2254.997 E(IMPR)=69.638 E(VDW )=1391.122 E(ELEC)=-21109.512 | | E(HARM)=0.000 E(CDIH)=9.841 E(NCS )=0.000 E(NOE )=21.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-16632.342 grad(E)=0.662 E(BOND)=525.199 E(ANGL)=204.838 | | E(DIHE)=2254.996 E(IMPR)=69.367 E(VDW )=1390.726 E(ELEC)=-21108.781 | | E(HARM)=0.000 E(CDIH)=9.822 E(NCS )=0.000 E(NOE )=21.491 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16632.955 grad(E)=0.424 E(BOND)=525.085 E(ANGL)=204.664 | | E(DIHE)=2254.970 E(IMPR)=69.194 E(VDW )=1391.555 E(ELEC)=-21109.843 | | E(HARM)=0.000 E(CDIH)=9.914 E(NCS )=0.000 E(NOE )=21.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-16633.011 grad(E)=0.524 E(BOND)=525.089 E(ANGL)=204.628 | | E(DIHE)=2254.961 E(IMPR)=69.223 E(VDW )=1391.894 E(ELEC)=-21110.269 | | E(HARM)=0.000 E(CDIH)=9.952 E(NCS )=0.000 E(NOE )=21.512 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16633.564 grad(E)=0.448 E(BOND)=524.789 E(ANGL)=204.571 | | E(DIHE)=2254.978 E(IMPR)=69.038 E(VDW )=1392.575 E(ELEC)=-21111.004 | | E(HARM)=0.000 E(CDIH)=9.967 E(NCS )=0.000 E(NOE )=21.521 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-16633.625 grad(E)=0.605 E(BOND)=524.700 E(ANGL)=204.577 | | E(DIHE)=2254.988 E(IMPR)=69.056 E(VDW )=1392.893 E(ELEC)=-21111.339 | | E(HARM)=0.000 E(CDIH)=9.975 E(NCS )=0.000 E(NOE )=21.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16634.102 grad(E)=0.713 E(BOND)=524.480 E(ANGL)=204.754 | | E(DIHE)=2255.138 E(IMPR)=68.972 E(VDW )=1393.765 E(ELEC)=-21112.660 | | E(HARM)=0.000 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=21.533 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16634.127 grad(E)=0.572 E(BOND)=524.498 E(ANGL)=204.708 | | E(DIHE)=2255.110 E(IMPR)=68.914 E(VDW )=1393.604 E(ELEC)=-21112.421 | | E(HARM)=0.000 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=21.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16634.682 grad(E)=0.407 E(BOND)=524.420 E(ANGL)=204.915 | | E(DIHE)=2255.016 E(IMPR)=68.914 E(VDW )=1394.220 E(ELEC)=-21113.596 | | E(HARM)=0.000 E(CDIH)=9.905 E(NCS )=0.000 E(NOE )=21.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-16634.731 grad(E)=0.513 E(BOND)=524.435 E(ANGL)=205.024 | | E(DIHE)=2254.982 E(IMPR)=69.001 E(VDW )=1394.468 E(ELEC)=-21114.061 | | E(HARM)=0.000 E(CDIH)=9.899 E(NCS )=0.000 E(NOE )=21.521 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-16635.252 grad(E)=0.524 E(BOND)=524.185 E(ANGL)=205.067 | | E(DIHE)=2254.856 E(IMPR)=68.991 E(VDW )=1395.093 E(ELEC)=-21114.905 | | E(HARM)=0.000 E(CDIH)=9.963 E(NCS )=0.000 E(NOE )=21.497 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-16635.253 grad(E)=0.550 E(BOND)=524.179 E(ANGL)=205.073 | | E(DIHE)=2254.850 E(IMPR)=69.005 E(VDW )=1395.125 E(ELEC)=-21114.948 | | E(HARM)=0.000 E(CDIH)=9.967 E(NCS )=0.000 E(NOE )=21.496 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-16635.700 grad(E)=0.597 E(BOND)=523.971 E(ANGL)=204.847 | | E(DIHE)=2254.890 E(IMPR)=69.070 E(VDW )=1395.752 E(ELEC)=-21115.648 | | E(HARM)=0.000 E(CDIH)=9.961 E(NCS )=0.000 E(NOE )=21.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-16635.709 grad(E)=0.518 E(BOND)=523.985 E(ANGL)=204.867 | | E(DIHE)=2254.885 E(IMPR)=69.020 E(VDW )=1395.672 E(ELEC)=-21115.560 | | E(HARM)=0.000 E(CDIH)=9.961 E(NCS )=0.000 E(NOE )=21.462 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16636.231 grad(E)=0.409 E(BOND)=523.996 E(ANGL)=204.552 | | E(DIHE)=2254.917 E(IMPR)=69.139 E(VDW )=1396.164 E(ELEC)=-21116.264 | | E(HARM)=0.000 E(CDIH)=9.842 E(NCS )=0.000 E(NOE )=21.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-16636.277 grad(E)=0.531 E(BOND)=524.045 E(ANGL)=204.453 | | E(DIHE)=2254.932 E(IMPR)=69.269 E(VDW )=1396.364 E(ELEC)=-21116.544 | | E(HARM)=0.000 E(CDIH)=9.795 E(NCS )=0.000 E(NOE )=21.408 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-16636.566 grad(E)=0.918 E(BOND)=524.523 E(ANGL)=204.456 | | E(DIHE)=2254.926 E(IMPR)=69.604 E(VDW )=1397.011 E(ELEC)=-21118.143 | | E(HARM)=0.000 E(CDIH)=9.708 E(NCS )=0.000 E(NOE )=21.349 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-16636.658 grad(E)=0.591 E(BOND)=524.337 E(ANGL)=204.437 | | E(DIHE)=2254.927 E(IMPR)=69.359 E(VDW )=1396.795 E(ELEC)=-21117.616 | | E(HARM)=0.000 E(CDIH)=9.736 E(NCS )=0.000 E(NOE )=21.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16637.141 grad(E)=0.386 E(BOND)=524.764 E(ANGL)=204.594 | | E(DIHE)=2254.916 E(IMPR)=69.212 E(VDW )=1397.215 E(ELEC)=-21118.925 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=21.328 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-16637.177 grad(E)=0.475 E(BOND)=524.956 E(ANGL)=204.674 | | E(DIHE)=2254.914 E(IMPR)=69.232 E(VDW )=1397.371 E(ELEC)=-21119.399 | | E(HARM)=0.000 E(CDIH)=9.762 E(NCS )=0.000 E(NOE )=21.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16637.642 grad(E)=0.411 E(BOND)=525.134 E(ANGL)=204.674 | | E(DIHE)=2254.889 E(IMPR)=69.173 E(VDW )=1397.630 E(ELEC)=-21120.232 | | E(HARM)=0.000 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=21.288 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-16637.720 grad(E)=0.593 E(BOND)=525.299 E(ANGL)=204.708 | | E(DIHE)=2254.875 E(IMPR)=69.242 E(VDW )=1397.793 E(ELEC)=-21120.739 | | E(HARM)=0.000 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=21.273 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-16638.089 grad(E)=0.687 E(BOND)=525.479 E(ANGL)=204.688 | | E(DIHE)=2254.791 E(IMPR)=69.298 E(VDW )=1398.169 E(ELEC)=-21121.591 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=21.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-16638.131 grad(E)=0.500 E(BOND)=525.413 E(ANGL)=204.678 | | E(DIHE)=2254.811 E(IMPR)=69.194 E(VDW )=1398.075 E(ELEC)=-21121.385 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=21.255 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16638.554 grad(E)=0.358 E(BOND)=525.331 E(ANGL)=204.549 | | E(DIHE)=2254.796 E(IMPR)=69.216 E(VDW )=1398.237 E(ELEC)=-21121.723 | | E(HARM)=0.000 E(CDIH)=9.790 E(NCS )=0.000 E(NOE )=21.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-16638.677 grad(E)=0.499 E(BOND)=525.332 E(ANGL)=204.481 | | E(DIHE)=2254.784 E(IMPR)=69.356 E(VDW )=1398.390 E(ELEC)=-21122.028 | | E(HARM)=0.000 E(CDIH)=9.758 E(NCS )=0.000 E(NOE )=21.249 | | 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 628240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-16639.039 grad(E)=0.701 E(BOND)=525.434 E(ANGL)=204.372 | | E(DIHE)=2254.835 E(IMPR)=69.657 E(VDW )=1398.596 E(ELEC)=-21122.964 | | E(HARM)=0.000 E(CDIH)=9.782 E(NCS )=0.000 E(NOE )=21.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-16639.086 grad(E)=0.509 E(BOND)=525.383 E(ANGL)=204.383 | | E(DIHE)=2254.822 E(IMPR)=69.490 E(VDW )=1398.542 E(ELEC)=-21122.729 | | E(HARM)=0.000 E(CDIH)=9.776 E(NCS )=0.000 E(NOE )=21.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16639.539 grad(E)=0.434 E(BOND)=525.485 E(ANGL)=204.373 | | E(DIHE)=2254.778 E(IMPR)=69.586 E(VDW )=1398.623 E(ELEC)=-21123.450 | | E(HARM)=0.000 E(CDIH)=9.819 E(NCS )=0.000 E(NOE )=21.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16639.545 grad(E)=0.483 E(BOND)=525.509 E(ANGL)=204.380 | | E(DIHE)=2254.773 E(IMPR)=69.626 E(VDW )=1398.634 E(ELEC)=-21123.539 | | E(HARM)=0.000 E(CDIH)=9.825 E(NCS )=0.000 E(NOE )=21.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-16639.996 grad(E)=0.446 E(BOND)=525.404 E(ANGL)=204.449 | | E(DIHE)=2254.767 E(IMPR)=69.604 E(VDW )=1398.671 E(ELEC)=-21123.926 | | E(HARM)=0.000 E(CDIH)=9.783 E(NCS )=0.000 E(NOE )=21.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-16640.001 grad(E)=0.495 E(BOND)=525.402 E(ANGL)=204.464 | | E(DIHE)=2254.767 E(IMPR)=69.629 E(VDW )=1398.676 E(ELEC)=-21123.971 | | E(HARM)=0.000 E(CDIH)=9.778 E(NCS )=0.000 E(NOE )=21.254 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-16640.339 grad(E)=0.670 E(BOND)=524.997 E(ANGL)=204.440 | | E(DIHE)=2254.844 E(IMPR)=69.612 E(VDW )=1398.624 E(ELEC)=-21123.823 | | E(HARM)=0.000 E(CDIH)=9.697 E(NCS )=0.000 E(NOE )=21.270 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-16640.364 grad(E)=0.522 E(BOND)=525.061 E(ANGL)=204.434 | | E(DIHE)=2254.828 E(IMPR)=69.555 E(VDW )=1398.633 E(ELEC)=-21123.854 | | E(HARM)=0.000 E(CDIH)=9.713 E(NCS )=0.000 E(NOE )=21.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16640.757 grad(E)=0.407 E(BOND)=524.766 E(ANGL)=204.348 | | E(DIHE)=2254.797 E(IMPR)=69.467 E(VDW )=1398.524 E(ELEC)=-21123.646 | | E(HARM)=0.000 E(CDIH)=9.705 E(NCS )=0.000 E(NOE )=21.282 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16640.760 grad(E)=0.441 E(BOND)=524.747 E(ANGL)=204.345 | | E(DIHE)=2254.794 E(IMPR)=69.478 E(VDW )=1398.515 E(ELEC)=-21123.627 | | E(HARM)=0.000 E(CDIH)=9.704 E(NCS )=0.000 E(NOE )=21.284 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16641.086 grad(E)=0.462 E(BOND)=524.773 E(ANGL)=204.328 | | E(DIHE)=2254.728 E(IMPR)=69.457 E(VDW )=1398.409 E(ELEC)=-21123.837 | | E(HARM)=0.000 E(CDIH)=9.759 E(NCS )=0.000 E(NOE )=21.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-16641.094 grad(E)=0.537 E(BOND)=524.788 E(ANGL)=204.332 | | E(DIHE)=2254.716 E(IMPR)=69.485 E(VDW )=1398.391 E(ELEC)=-21123.874 | | E(HARM)=0.000 E(CDIH)=9.769 E(NCS )=0.000 E(NOE )=21.299 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16641.470 grad(E)=0.385 E(BOND)=525.015 E(ANGL)=204.415 | | E(DIHE)=2254.684 E(IMPR)=69.406 E(VDW )=1398.205 E(ELEC)=-21124.322 | | E(HARM)=0.000 E(CDIH)=9.810 E(NCS )=0.000 E(NOE )=21.317 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16641.476 grad(E)=0.435 E(BOND)=525.058 E(ANGL)=204.434 | | E(DIHE)=2254.679 E(IMPR)=69.423 E(VDW )=1398.180 E(ELEC)=-21124.385 | | E(HARM)=0.000 E(CDIH)=9.816 E(NCS )=0.000 E(NOE )=21.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16641.833 grad(E)=0.307 E(BOND)=525.237 E(ANGL)=204.487 | | E(DIHE)=2254.621 E(IMPR)=69.411 E(VDW )=1398.016 E(ELEC)=-21124.719 | | E(HARM)=0.000 E(CDIH)=9.784 E(NCS )=0.000 E(NOE )=21.330 | | 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= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-16641.943 grad(E)=0.423 E(BOND)=525.477 E(ANGL)=204.581 | | E(DIHE)=2254.568 E(IMPR)=69.498 E(VDW )=1397.868 E(ELEC)=-21125.032 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=21.341 | | 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= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-16642.254 grad(E)=0.628 E(BOND)=525.539 E(ANGL)=204.373 | | E(DIHE)=2254.578 E(IMPR)=69.602 E(VDW )=1397.604 E(ELEC)=-21125.053 | | E(HARM)=0.000 E(CDIH)=9.761 E(NCS )=0.000 E(NOE )=21.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-16642.285 grad(E)=0.475 E(BOND)=525.503 E(ANGL)=204.407 | | E(DIHE)=2254.575 E(IMPR)=69.516 E(VDW )=1397.663 E(ELEC)=-21125.049 | | E(HARM)=0.000 E(CDIH)=9.759 E(NCS )=0.000 E(NOE )=21.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16642.605 grad(E)=0.473 E(BOND)=525.460 E(ANGL)=204.187 | | E(DIHE)=2254.667 E(IMPR)=69.521 E(VDW )=1397.424 E(ELEC)=-21124.971 | | E(HARM)=0.000 E(CDIH)=9.769 E(NCS )=0.000 E(NOE )=21.338 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16642.607 grad(E)=0.443 E(BOND)=525.458 E(ANGL)=204.198 | | E(DIHE)=2254.662 E(IMPR)=69.507 E(VDW )=1397.438 E(ELEC)=-21124.976 | | E(HARM)=0.000 E(CDIH)=9.768 E(NCS )=0.000 E(NOE )=21.338 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16642.960 grad(E)=0.338 E(BOND)=525.550 E(ANGL)=204.214 | | E(DIHE)=2254.630 E(IMPR)=69.520 E(VDW )=1397.203 E(ELEC)=-21125.161 | | E(HARM)=0.000 E(CDIH)=9.750 E(NCS )=0.000 E(NOE )=21.335 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-16642.993 grad(E)=0.436 E(BOND)=525.617 E(ANGL)=204.239 | | E(DIHE)=2254.618 E(IMPR)=69.584 E(VDW )=1397.108 E(ELEC)=-21125.236 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=21.334 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-16643.281 grad(E)=0.578 E(BOND)=525.915 E(ANGL)=204.470 | | E(DIHE)=2254.561 E(IMPR)=69.700 E(VDW )=1396.761 E(ELEC)=-21125.718 | | E(HARM)=0.000 E(CDIH)=9.702 E(NCS )=0.000 E(NOE )=21.328 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-16643.299 grad(E)=0.460 E(BOND)=525.844 E(ANGL)=204.415 | | E(DIHE)=2254.572 E(IMPR)=69.630 E(VDW )=1396.827 E(ELEC)=-21125.625 | | E(HARM)=0.000 E(CDIH)=9.709 E(NCS )=0.000 E(NOE )=21.329 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16643.658 grad(E)=0.333 E(BOND)=525.947 E(ANGL)=204.575 | | E(DIHE)=2254.560 E(IMPR)=69.518 E(VDW )=1396.567 E(ELEC)=-21125.828 | | E(HARM)=0.000 E(CDIH)=9.684 E(NCS )=0.000 E(NOE )=21.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16643.670 grad(E)=0.390 E(BOND)=525.986 E(ANGL)=204.620 | | E(DIHE)=2254.558 E(IMPR)=69.528 E(VDW )=1396.513 E(ELEC)=-21125.871 | | E(HARM)=0.000 E(CDIH)=9.679 E(NCS )=0.000 E(NOE )=21.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-16643.997 grad(E)=0.374 E(BOND)=525.648 E(ANGL)=204.519 | | E(DIHE)=2254.576 E(IMPR)=69.454 E(VDW )=1396.305 E(ELEC)=-21125.463 | | E(HARM)=0.000 E(CDIH)=9.655 E(NCS )=0.000 E(NOE )=21.309 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-16644.018 grad(E)=0.477 E(BOND)=525.561 E(ANGL)=204.501 | | E(DIHE)=2254.583 E(IMPR)=69.472 E(VDW )=1396.239 E(ELEC)=-21125.328 | | E(HARM)=0.000 E(CDIH)=9.648 E(NCS )=0.000 E(NOE )=21.306 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16644.201 grad(E)=0.649 E(BOND)=525.131 E(ANGL)=204.373 | | E(DIHE)=2254.598 E(IMPR)=69.552 E(VDW )=1395.921 E(ELEC)=-21124.703 | | E(HARM)=0.000 E(CDIH)=9.619 E(NCS )=0.000 E(NOE )=21.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-16644.255 grad(E)=0.413 E(BOND)=525.252 E(ANGL)=204.404 | | E(DIHE)=2254.593 E(IMPR)=69.444 E(VDW )=1396.022 E(ELEC)=-21124.905 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.437 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.207 E(NOE)= 2.145 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.708 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.258 E(NOE)= 3.341 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 2 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 2 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (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 19 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.531 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.141 E(NOE)= 0.987 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.715 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.135 E(NOE)= 0.917 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.099 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.119 E(NOE)= 0.714 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.162 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.122 E(NOE)= 0.747 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.555 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.105 E(NOE)= 0.547 ========== spectrum 1 restraint 92 ========== set-i-atoms 76 LEU HB2 set-j-atoms 77 GLU HN R= 4.492 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.112 E(NOE)= 0.624 ========== spectrum 1 restraint 98 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.461 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.101 E(NOE)= 0.511 ========== spectrum 1 restraint 501 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.495 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.145 E(NOE)= 1.047 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.469 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.119 E(NOE)= 0.712 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.437 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.207 E(NOE)= 2.145 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.056 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.106 E(NOE)= 0.563 ========== spectrum 1 restraint 714 ========== set-i-atoms 60 LYS HD1 60 LYS HD2 set-j-atoms 62 PHE HN R= 6.482 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.102 E(NOE)= 0.519 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.386 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.156 E(NOE)= 1.224 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.708 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.258 E(NOE)= 3.341 ========== spectrum 1 restraint 1120 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 4.151 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.121 E(NOE)= 0.729 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 15 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 15 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 15.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.185232E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 57.371 Energy= 0.021 C= 1.000 Equil= 28.000 Delta= -8.371 Range= 21.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 1 RMS deviation= 1.059 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 1.05869 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 76 C | 77 N ) 1.277 1.329 -0.052 0.675 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 1 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.182686E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 1.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 33 C | 34 N | 34 HN ) 113.697 119.249 -5.552 0.469 50.000 ( 48 CD | 48 NE | 48 HE ) 111.945 118.099 -6.154 0.577 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.915 120.002 -5.086 0.394 50.000 ( 71 HB | 71 CB | 71 CG1 ) 101.678 108.128 -6.450 0.634 50.000 ( 76 N | 76 CA | 76 HA ) 102.709 108.051 -5.342 0.435 50.000 ( 76 HA | 76 CA | 76 C ) 103.852 108.991 -5.139 0.402 50.000 ( 76 CA | 76 CB | 76 HB2 ) 103.588 109.283 -5.696 0.494 50.000 ( 75 C | 76 N | 76 HN ) 111.368 119.249 -7.881 0.946 50.000 ( 82 CA | 82 CB | 82 CG ) 121.177 116.039 5.138 2.011 250.000 ( 88 N | 88 CA | 88 C ) 104.924 111.140 -6.215 2.942 250.000 ( 89 HN | 89 N | 89 CA ) 114.012 119.237 -5.225 0.416 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.701 120.002 -5.301 0.428 50.000 ( 96 N | 96 CA | 96 HA ) 113.248 108.051 5.197 0.411 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 13 RMS deviation= 1.041 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04114 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 13.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) 170.367 180.000 9.633 2.827 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 169.942 180.000 10.058 3.081 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -174.054 180.000 -5.946 1.077 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -167.452 180.000 -12.548 4.796 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) -174.765 180.000 -5.235 0.835 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 174.337 180.000 5.663 0.977 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 173.047 180.000 6.953 1.473 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -174.305 180.000 -5.695 0.988 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.086 180.000 5.914 1.065 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.315 180.000 -6.685 1.361 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) -173.913 180.000 -6.087 1.129 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 171.096 180.000 8.904 2.415 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -172.643 180.000 -7.357 1.649 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.043 180.000 5.957 1.081 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) -174.476 180.000 -5.524 0.930 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 171.530 180.000 8.470 2.186 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -173.753 180.000 -6.247 1.189 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -172.439 180.000 -7.561 1.741 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) 172.543 180.000 7.457 1.694 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -168.814 180.000 -11.186 3.811 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 173.481 180.000 6.519 1.295 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 21 RMS deviation= 1.412 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.41168 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 21.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3000 atoms have been selected out of 4677 SELRPN: 3000 atoms have been selected out of 4677 SELRPN: 3000 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4677 SELRPN: 1677 atoms have been selected out of 4677 SELRPN: 1677 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 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 4677 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9000 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16812.972 grad(E)=2.805 E(BOND)=525.252 E(ANGL)=102.321 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1396.022 E(ELEC)=-21124.905 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4479 ----------------------- | Etotal =15871.325 grad(E)=142.384 E(BOND)=11551.061 E(ANGL)=21041.267 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=2251.039 E(ELEC)=-21260.381 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 3 ------ stepsize= 0.0007 ----------------------- | Etotal =-16813.047 grad(E)=2.808 E(BOND)=525.438 E(ANGL)=102.640 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1395.958 E(ELEC)=-21125.421 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16813.176 grad(E)=2.806 E(BOND)=525.197 E(ANGL)=102.565 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1395.860 E(ELEC)=-21125.137 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0009 ----------------------- | Etotal =-16813.314 grad(E)=2.813 E(BOND)=524.706 E(ANGL)=102.423 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1395.627 E(ELEC)=-21124.408 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-16813.751 grad(E)=2.807 E(BOND)=524.382 E(ANGL)=102.347 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1395.279 E(ELEC)=-21124.098 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-16814.053 grad(E)=2.809 E(BOND)=524.098 E(ANGL)=102.263 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1394.774 E(ELEC)=-21123.527 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-16813.931 grad(E)=2.864 E(BOND)=528.206 E(ANGL)=104.666 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1394.372 E(ELEC)=-21129.514 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0008 ----------------------- | Etotal =-16814.270 grad(E)=2.812 E(BOND)=525.801 E(ANGL)=103.201 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1394.577 E(ELEC)=-21126.187 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-16814.418 grad(E)=2.808 E(BOND)=525.418 E(ANGL)=102.048 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1394.178 E(ELEC)=-21124.400 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-16814.434 grad(E)=2.805 E(BOND)=525.485 E(ANGL)=102.299 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1394.271 E(ELEC)=-21124.828 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-16814.512 grad(E)=2.804 E(BOND)=525.384 E(ANGL)=102.254 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1394.116 E(ELEC)=-21124.606 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0037 ----------------------- | Etotal =-16814.991 grad(E)=2.810 E(BOND)=524.599 E(ANGL)=101.884 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1392.767 E(ELEC)=-21122.579 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0025 ----------------------- | Etotal =-16815.082 grad(E)=2.821 E(BOND)=524.196 E(ANGL)=101.673 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1391.916 E(ELEC)=-21121.207 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0009 ----------------------- | Etotal =-16814.837 grad(E)=2.880 E(BOND)=527.771 E(ANGL)=105.126 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1390.090 E(ELEC)=-21126.162 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-16815.355 grad(E)=2.811 E(BOND)=525.601 E(ANGL)=102.897 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1391.115 E(ELEC)=-21123.307 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-16815.495 grad(E)=2.804 E(BOND)=524.941 E(ANGL)=102.459 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1390.650 E(ELEC)=-21121.884 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16815.503 grad(E)=2.805 E(BOND)=524.773 E(ANGL)=102.338 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1390.516 E(ELEC)=-21121.468 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-16815.568 grad(E)=2.805 E(BOND)=524.760 E(ANGL)=102.326 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1390.318 E(ELEC)=-21121.311 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0044 ----------------------- | Etotal =-16815.862 grad(E)=2.818 E(BOND)=524.801 E(ANGL)=102.319 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1388.568 E(ELEC)=-21119.890 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-16816.157 grad(E)=2.815 E(BOND)=525.464 E(ANGL)=102.758 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1386.712 E(ELEC)=-21119.431 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16816.163 grad(E)=2.812 E(BOND)=525.374 E(ANGL)=102.683 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1386.928 E(ELEC)=-21119.486 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-16816.399 grad(E)=2.806 E(BOND)=524.801 E(ANGL)=102.370 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1385.886 E(ELEC)=-21117.795 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-16816.450 grad(E)=2.808 E(BOND)=524.460 E(ANGL)=102.171 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1385.141 E(ELEC)=-21116.561 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-16816.611 grad(E)=2.806 E(BOND)=524.847 E(ANGL)=102.546 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1384.176 E(ELEC)=-21116.519 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16816.612 grad(E)=2.805 E(BOND)=524.816 E(ANGL)=102.521 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1384.234 E(ELEC)=-21116.522 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0008 ----------------------- | Etotal =-16816.692 grad(E)=2.808 E(BOND)=524.266 E(ANGL)=102.199 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1383.836 E(ELEC)=-21115.331 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16816.692 grad(E)=2.809 E(BOND)=524.238 E(ANGL)=102.185 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1383.816 E(ELEC)=-21115.270 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-16816.836 grad(E)=2.807 E(BOND)=524.145 E(ANGL)=102.207 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1383.436 E(ELEC)=-21114.962 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0013 ----------------------- | Etotal =-16817.093 grad(E)=2.814 E(BOND)=523.956 E(ANGL)=102.362 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1381.949 E(ELEC)=-21113.699 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0009 ----------------------- | Etotal =-16817.503 grad(E)=2.806 E(BOND)=524.173 E(ANGL)=102.697 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1380.259 E(ELEC)=-21112.971 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16817.503 grad(E)=2.806 E(BOND)=524.184 E(ANGL)=102.706 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1380.221 E(ELEC)=-21112.953 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-16817.487 grad(E)=2.821 E(BOND)=523.017 E(ANGL)=101.484 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1379.760 E(ELEC)=-21110.087 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-16817.550 grad(E)=2.806 E(BOND)=523.633 E(ANGL)=102.096 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1380.007 E(ELEC)=-21111.625 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-16817.638 grad(E)=2.806 E(BOND)=523.975 E(ANGL)=102.092 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1379.846 E(ELEC)=-21111.890 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0025 ----------------------- | Etotal =-16817.887 grad(E)=2.811 E(BOND)=526.291 E(ANGL)=102.113 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1378.883 E(ELEC)=-21113.512 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0012 ----------------------- | Etotal =-16818.264 grad(E)=2.813 E(BOND)=526.802 E(ANGL)=102.761 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1377.779 E(ELEC)=-21113.944 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-16818.269 grad(E)=2.816 E(BOND)=526.895 E(ANGL)=102.859 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1377.636 E(ELEC)=-21113.998 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0008 ----------------------- | Etotal =-16818.394 grad(E)=2.829 E(BOND)=523.056 E(ANGL)=101.574 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1376.160 E(ELEC)=-21107.523 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-16818.497 grad(E)=2.811 E(BOND)=524.541 E(ANGL)=102.006 | | E(DIHE)=2254.593 E(IMPR)=2.811 E(VDW )=1376.745 E(ELEC)=-21110.129 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | 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 | ------------------------------------------------------------------------------- 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 4677 X-PLOR> vector do (refx=x) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4677 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4677 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4677 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4677 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4677 SELRPN: 0 atoms have been selected out of 4677 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14031 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12397 exclusions, 4287 interactions(1-4) and 8110 GB exclusions NBONDS: found 628393 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 =-18622.171 grad(E)=2.467 E(BOND)=524.541 E(ANGL)=102.006 | | E(DIHE)=450.919 E(IMPR)=2.811 E(VDW )=1376.745 E(ELEC)=-21110.129 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=21.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-18631.215 grad(E)=2.056 E(BOND)=521.541 E(ANGL)=103.338 | | E(DIHE)=450.994 E(IMPR)=2.944 E(VDW )=1374.977 E(ELEC)=-21114.049 | | E(HARM)=0.011 E(CDIH)=7.892 E(NCS )=0.000 E(NOE )=21.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-18649.197 grad(E)=2.511 E(BOND)=520.328 E(ANGL)=114.508 | | E(DIHE)=451.398 E(IMPR)=3.738 E(VDW )=1367.575 E(ELEC)=-21131.404 | | E(HARM)=0.327 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=20.415 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-18675.108 grad(E)=2.062 E(BOND)=511.701 E(ANGL)=128.354 | | E(DIHE)=451.241 E(IMPR)=5.817 E(VDW )=1359.267 E(ELEC)=-21153.692 | | E(HARM)=1.458 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=17.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-18675.153 grad(E)=1.975 E(BOND)=511.302 E(ANGL)=127.577 | | E(DIHE)=451.244 E(IMPR)=5.714 E(VDW )=1359.567 E(ELEC)=-21152.803 | | E(HARM)=1.394 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=17.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-18697.610 grad(E)=1.561 E(BOND)=507.998 E(ANGL)=133.197 | | E(DIHE)=451.611 E(IMPR)=7.939 E(VDW )=1350.223 E(ELEC)=-21169.109 | | E(HARM)=2.640 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=15.462 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-18701.959 grad(E)=2.208 E(BOND)=511.408 E(ANGL)=139.611 | | E(DIHE)=451.934 E(IMPR)=9.816 E(VDW )=1344.588 E(ELEC)=-21180.078 | | E(HARM)=3.839 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=14.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-18713.662 grad(E)=2.723 E(BOND)=517.485 E(ANGL)=151.383 | | E(DIHE)=452.922 E(IMPR)=15.880 E(VDW )=1329.160 E(ELEC)=-21204.756 | | E(HARM)=8.084 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=12.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-18719.082 grad(E)=1.587 E(BOND)=508.968 E(ANGL)=145.382 | | E(DIHE)=452.521 E(IMPR)=13.455 E(VDW )=1334.322 E(ELEC)=-21195.865 | | E(HARM)=6.303 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=12.921 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-18731.559 grad(E)=1.175 E(BOND)=509.230 E(ANGL)=144.534 | | E(DIHE)=452.725 E(IMPR)=15.486 E(VDW )=1329.663 E(ELEC)=-21204.768 | | E(HARM)=7.733 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=12.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-18733.869 grad(E)=1.622 E(BOND)=512.452 E(ANGL)=145.362 | | E(DIHE)=452.888 E(IMPR)=16.957 E(VDW )=1326.840 E(ELEC)=-21210.618 | | E(HARM)=8.836 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=11.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-18741.352 grad(E)=2.134 E(BOND)=515.805 E(ANGL)=147.450 | | E(DIHE)=453.714 E(IMPR)=20.935 E(VDW )=1322.285 E(ELEC)=-21227.282 | | E(HARM)=12.091 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=10.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0003 ----------------------- | Etotal =-18743.687 grad(E)=1.334 E(BOND)=511.760 E(ANGL)=145.503 | | E(DIHE)=453.429 E(IMPR)=19.550 E(VDW )=1323.647 E(ELEC)=-21221.792 | | E(HARM)=10.912 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=11.083 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-18752.671 grad(E)=1.050 E(BOND)=509.650 E(ANGL)=145.807 | | E(DIHE)=453.654 E(IMPR)=21.127 E(VDW )=1323.213 E(ELEC)=-21231.550 | | E(HARM)=12.488 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=10.682 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-18753.976 grad(E)=1.441 E(BOND)=510.482 E(ANGL)=146.940 | | E(DIHE)=453.790 E(IMPR)=22.054 E(VDW )=1323.097 E(ELEC)=-21236.937 | | E(HARM)=13.467 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=10.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-18761.098 grad(E)=1.567 E(BOND)=508.859 E(ANGL)=149.250 | | E(DIHE)=453.989 E(IMPR)=24.497 E(VDW )=1324.218 E(ELEC)=-21252.334 | | E(HARM)=16.530 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=10.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-18761.862 grad(E)=1.144 E(BOND)=507.635 E(ANGL)=148.188 | | E(DIHE)=453.935 E(IMPR)=23.889 E(VDW )=1323.881 E(ELEC)=-21248.688 | | E(HARM)=15.740 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=10.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-18768.868 grad(E)=0.858 E(BOND)=505.462 E(ANGL)=147.855 | | E(DIHE)=454.153 E(IMPR)=24.857 E(VDW )=1324.514 E(ELEC)=-21256.036 | | E(HARM)=17.327 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=9.812 | | 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= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-18770.346 grad(E)=1.207 E(BOND)=506.063 E(ANGL)=148.434 | | E(DIHE)=454.319 E(IMPR)=25.594 E(VDW )=1325.089 E(ELEC)=-21261.290 | | E(HARM)=18.582 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=9.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-18775.581 grad(E)=1.665 E(BOND)=509.024 E(ANGL)=152.576 | | E(DIHE)=454.575 E(IMPR)=27.184 E(VDW )=1324.332 E(ELEC)=-21277.270 | | E(HARM)=21.996 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=9.052 | | 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= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-18776.485 grad(E)=1.155 E(BOND)=506.562 E(ANGL)=150.991 | | E(DIHE)=454.499 E(IMPR)=26.721 E(VDW )=1324.478 E(ELEC)=-21272.843 | | E(HARM)=20.985 E(CDIH)=2.941 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-18783.625 grad(E)=0.897 E(BOND)=504.552 E(ANGL)=152.655 | | E(DIHE)=454.793 E(IMPR)=27.501 E(VDW )=1322.508 E(ELEC)=-21280.488 | | E(HARM)=23.347 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=8.954 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18784.208 grad(E)=1.154 E(BOND)=504.964 E(ANGL)=153.841 | | E(DIHE)=454.911 E(IMPR)=27.826 E(VDW )=1321.842 E(ELEC)=-21283.390 | | E(HARM)=24.329 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=8.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-18789.595 grad(E)=1.479 E(BOND)=506.625 E(ANGL)=157.843 | | E(DIHE)=455.445 E(IMPR)=28.734 E(VDW )=1318.104 E(ELEC)=-21295.132 | | E(HARM)=27.965 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=8.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-18790.129 grad(E)=1.112 E(BOND)=505.178 E(ANGL)=156.486 | | E(DIHE)=455.317 E(IMPR)=28.505 E(VDW )=1318.913 E(ELEC)=-21292.420 | | E(HARM)=27.068 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=8.709 | | 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= 0.0006 ----------------------- | Etotal =-18795.428 grad(E)=1.030 E(BOND)=505.173 E(ANGL)=159.003 | | E(DIHE)=455.509 E(IMPR)=29.383 E(VDW )=1316.134 E(ELEC)=-21301.341 | | E(HARM)=29.958 E(CDIH)=1.956 E(NCS )=0.000 E(NOE )=8.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-18795.431 grad(E)=1.005 E(BOND)=505.101 E(ANGL)=158.906 | | E(DIHE)=455.504 E(IMPR)=29.359 E(VDW )=1316.199 E(ELEC)=-21301.117 | | E(HARM)=29.881 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=8.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-18799.844 grad(E)=0.891 E(BOND)=503.995 E(ANGL)=161.016 | | E(DIHE)=455.936 E(IMPR)=30.023 E(VDW )=1314.159 E(ELEC)=-21307.901 | | E(HARM)=32.334 E(CDIH)=1.812 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-18799.845 grad(E)=0.902 E(BOND)=504.014 E(ANGL)=161.052 | | E(DIHE)=455.942 E(IMPR)=30.031 E(VDW )=1314.137 E(ELEC)=-21307.981 | | E(HARM)=32.364 E(CDIH)=1.815 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-18803.192 grad(E)=0.915 E(BOND)=504.246 E(ANGL)=163.488 | | E(DIHE)=456.285 E(IMPR)=30.570 E(VDW )=1312.772 E(ELEC)=-21315.485 | | E(HARM)=34.412 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=8.536 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-18803.202 grad(E)=0.871 E(BOND)=504.124 E(ANGL)=163.327 | | E(DIHE)=456.267 E(IMPR)=30.541 E(VDW )=1312.837 E(ELEC)=-21315.108 | | E(HARM)=34.305 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=8.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-18806.601 grad(E)=0.739 E(BOND)=503.239 E(ANGL)=164.349 | | E(DIHE)=456.575 E(IMPR)=31.051 E(VDW )=1311.712 E(ELEC)=-21320.327 | | E(HARM)=36.142 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=8.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-18806.628 grad(E)=0.805 E(BOND)=503.335 E(ANGL)=164.523 | | E(DIHE)=456.606 E(IMPR)=31.104 E(VDW )=1311.610 E(ELEC)=-21320.837 | | E(HARM)=36.331 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=8.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-18809.847 grad(E)=0.800 E(BOND)=503.183 E(ANGL)=165.126 | | E(DIHE)=456.909 E(IMPR)=31.692 E(VDW )=1310.828 E(ELEC)=-21326.485 | | E(HARM)=38.111 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=8.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-18809.894 grad(E)=0.896 E(BOND)=503.402 E(ANGL)=165.304 | | E(DIHE)=456.951 E(IMPR)=31.777 E(VDW )=1310.733 E(ELEC)=-21327.254 | | E(HARM)=38.366 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=8.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-18813.235 grad(E)=0.722 E(BOND)=503.906 E(ANGL)=166.788 | | E(DIHE)=457.181 E(IMPR)=32.599 E(VDW )=1309.506 E(ELEC)=-21334.129 | | E(HARM)=40.401 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=8.033 | | 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 =-18813.236 grad(E)=0.735 E(BOND)=503.953 E(ANGL)=166.835 | | E(DIHE)=457.186 E(IMPR)=32.617 E(VDW )=1309.483 E(ELEC)=-21334.268 | | E(HARM)=40.444 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=8.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-18815.832 grad(E)=0.669 E(BOND)=503.132 E(ANGL)=167.189 | | E(DIHE)=457.392 E(IMPR)=33.248 E(VDW )=1308.945 E(ELEC)=-21337.951 | | E(HARM)=41.848 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=8.057 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-18815.912 grad(E)=0.786 E(BOND)=503.255 E(ANGL)=167.367 | | E(DIHE)=457.437 E(IMPR)=33.385 E(VDW )=1308.844 E(ELEC)=-21338.718 | | E(HARM)=42.154 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=8.065 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-18818.536 grad(E)=0.729 E(BOND)=503.281 E(ANGL)=168.775 | | E(DIHE)=457.805 E(IMPR)=34.193 E(VDW )=1308.203 E(ELEC)=-21344.799 | | E(HARM)=43.899 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=8.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14031 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18862.435 grad(E)=0.746 E(BOND)=503.281 E(ANGL)=168.775 | | E(DIHE)=457.805 E(IMPR)=34.193 E(VDW )=1308.203 E(ELEC)=-21344.799 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=8.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0013 ----------------------- | Etotal =-18856.238 grad(E)=2.532 E(BOND)=508.081 E(ANGL)=168.120 | | E(DIHE)=457.669 E(IMPR)=34.680 E(VDW )=1306.470 E(ELEC)=-21343.354 | | E(HARM)=0.098 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=8.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-18863.946 grad(E)=0.615 E(BOND)=502.498 E(ANGL)=168.032 | | E(DIHE)=457.759 E(IMPR)=34.329 E(VDW )=1307.659 E(ELEC)=-21344.361 | | E(HARM)=0.009 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=8.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-18865.417 grad(E)=0.424 E(BOND)=502.619 E(ANGL)=167.482 | | E(DIHE)=457.795 E(IMPR)=34.567 E(VDW )=1307.306 E(ELEC)=-21345.479 | | E(HARM)=0.031 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=8.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-18865.761 grad(E)=0.569 E(BOND)=503.168 E(ANGL)=167.260 | | E(DIHE)=457.824 E(IMPR)=34.754 E(VDW )=1307.046 E(ELEC)=-21346.333 | | E(HARM)=0.060 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=8.107 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-18867.641 grad(E)=0.594 E(BOND)=503.310 E(ANGL)=167.976 | | E(DIHE)=458.048 E(IMPR)=35.407 E(VDW )=1306.287 E(ELEC)=-21349.115 | | E(HARM)=0.156 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=8.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-18867.718 grad(E)=0.727 E(BOND)=503.580 E(ANGL)=168.232 | | E(DIHE)=458.104 E(IMPR)=35.572 E(VDW )=1306.110 E(ELEC)=-21349.800 | | E(HARM)=0.190 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=8.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-18870.210 grad(E)=0.563 E(BOND)=502.679 E(ANGL)=169.737 | | E(DIHE)=458.226 E(IMPR)=36.582 E(VDW )=1305.111 E(ELEC)=-21353.537 | | E(HARM)=0.427 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=8.305 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18870.427 grad(E)=0.724 E(BOND)=502.718 E(ANGL)=170.541 | | E(DIHE)=458.276 E(IMPR)=36.994 E(VDW )=1304.749 E(ELEC)=-21355.011 | | E(HARM)=0.555 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=8.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-18873.181 grad(E)=0.710 E(BOND)=503.394 E(ANGL)=174.358 | | E(DIHE)=458.684 E(IMPR)=38.534 E(VDW )=1303.544 E(ELEC)=-21363.207 | | E(HARM)=1.158 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=8.354 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-18873.183 grad(E)=0.728 E(BOND)=503.449 E(ANGL)=174.473 | | E(DIHE)=458.695 E(IMPR)=38.575 E(VDW )=1303.516 E(ELEC)=-21363.418 | | E(HARM)=1.177 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=8.354 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-18875.594 grad(E)=0.786 E(BOND)=503.200 E(ANGL)=177.108 | | E(DIHE)=458.951 E(IMPR)=40.291 E(VDW )=1302.553 E(ELEC)=-21370.246 | | E(HARM)=2.074 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=8.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-18875.631 grad(E)=0.695 E(BOND)=503.054 E(ANGL)=176.749 | | E(DIHE)=458.922 E(IMPR)=40.099 E(VDW )=1302.648 E(ELEC)=-21369.497 | | E(HARM)=1.960 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=8.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-18878.151 grad(E)=0.631 E(BOND)=503.588 E(ANGL)=178.790 | | E(DIHE)=459.257 E(IMPR)=41.391 E(VDW )=1302.016 E(ELEC)=-21376.131 | | E(HARM)=2.867 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=8.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-18878.192 grad(E)=0.714 E(BOND)=503.856 E(ANGL)=179.168 | | E(DIHE)=459.307 E(IMPR)=41.583 E(VDW )=1301.935 E(ELEC)=-21377.096 | | E(HARM)=3.017 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=8.125 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-18880.737 grad(E)=0.720 E(BOND)=503.869 E(ANGL)=181.199 | | E(DIHE)=459.743 E(IMPR)=42.916 E(VDW )=1301.467 E(ELEC)=-21384.030 | | E(HARM)=4.315 E(CDIH)=1.895 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-18880.737 grad(E)=0.709 E(BOND)=503.849 E(ANGL)=181.160 | | E(DIHE)=459.737 E(IMPR)=42.896 E(VDW )=1301.472 E(ELEC)=-21383.927 | | E(HARM)=4.293 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=7.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-18883.414 grad(E)=0.721 E(BOND)=503.651 E(ANGL)=182.460 | | E(DIHE)=460.072 E(IMPR)=44.075 E(VDW )=1301.058 E(ELEC)=-21390.251 | | E(HARM)=5.749 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=7.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-18883.428 grad(E)=0.776 E(BOND)=503.753 E(ANGL)=182.607 | | E(DIHE)=460.099 E(IMPR)=44.170 E(VDW )=1301.031 E(ELEC)=-21390.746 | | E(HARM)=5.875 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=7.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-18886.385 grad(E)=0.645 E(BOND)=503.650 E(ANGL)=184.086 | | E(DIHE)=460.498 E(IMPR)=45.159 E(VDW )=1300.501 E(ELEC)=-21397.928 | | E(HARM)=7.709 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=7.749 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-18886.417 grad(E)=0.713 E(BOND)=503.821 E(ANGL)=184.330 | | E(DIHE)=460.545 E(IMPR)=45.278 E(VDW )=1300.449 E(ELEC)=-21398.758 | | E(HARM)=7.941 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=7.746 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-18888.767 grad(E)=0.750 E(BOND)=502.921 E(ANGL)=184.759 | | E(DIHE)=460.782 E(IMPR)=45.948 E(VDW )=1299.821 E(ELEC)=-21402.999 | | E(HARM)=9.877 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=7.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-18888.777 grad(E)=0.702 E(BOND)=502.872 E(ANGL)=184.700 | | E(DIHE)=460.766 E(IMPR)=45.904 E(VDW )=1299.857 E(ELEC)=-21402.730 | | E(HARM)=9.745 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=7.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-18890.970 grad(E)=0.630 E(BOND)=503.920 E(ANGL)=185.243 | | E(DIHE)=461.026 E(IMPR)=46.278 E(VDW )=1298.908 E(ELEC)=-21408.064 | | E(HARM)=11.635 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=7.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-18890.975 grad(E)=0.602 E(BOND)=503.816 E(ANGL)=185.195 | | E(DIHE)=461.014 E(IMPR)=46.260 E(VDW )=1298.948 E(ELEC)=-21407.824 | | E(HARM)=11.545 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=7.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-18892.956 grad(E)=0.493 E(BOND)=504.091 E(ANGL)=185.306 | | E(DIHE)=461.215 E(IMPR)=46.328 E(VDW )=1298.243 E(ELEC)=-21411.077 | | E(HARM)=12.885 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=7.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-18893.065 grad(E)=0.611 E(BOND)=504.432 E(ANGL)=185.463 | | E(DIHE)=461.276 E(IMPR)=46.356 E(VDW )=1298.047 E(ELEC)=-21412.045 | | E(HARM)=13.307 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=8.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0008 ----------------------- | Etotal =-18894.163 grad(E)=0.769 E(BOND)=504.398 E(ANGL)=186.094 | | E(DIHE)=461.543 E(IMPR)=46.278 E(VDW )=1297.323 E(ELEC)=-21414.755 | | E(HARM)=15.114 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=8.176 | | 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= 29 ------ stepsize= -0.0003 ----------------------- | Etotal =-18894.477 grad(E)=0.490 E(BOND)=504.007 E(ANGL)=185.730 | | E(DIHE)=461.455 E(IMPR)=46.294 E(VDW )=1297.540 E(ELEC)=-21413.882 | | E(HARM)=14.508 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=8.119 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-18895.480 grad(E)=0.422 E(BOND)=503.700 E(ANGL)=186.080 | | E(DIHE)=461.493 E(IMPR)=46.224 E(VDW )=1297.419 E(ELEC)=-21415.621 | | E(HARM)=15.224 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=8.192 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-18895.491 grad(E)=0.466 E(BOND)=503.730 E(ANGL)=186.142 | | E(DIHE)=461.497 E(IMPR)=46.217 E(VDW )=1297.408 E(ELEC)=-21415.818 | | E(HARM)=15.308 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=8.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-18896.438 grad(E)=0.391 E(BOND)=502.876 E(ANGL)=186.909 | | E(DIHE)=461.641 E(IMPR)=46.137 E(VDW )=1297.357 E(ELEC)=-21417.268 | | E(HARM)=15.932 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=8.285 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-18896.439 grad(E)=0.406 E(BOND)=502.864 E(ANGL)=186.949 | | E(DIHE)=461.647 E(IMPR)=46.134 E(VDW )=1297.356 E(ELEC)=-21417.326 | | E(HARM)=15.959 E(CDIH)=1.690 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-18897.231 grad(E)=0.393 E(BOND)=502.369 E(ANGL)=187.024 | | E(DIHE)=461.673 E(IMPR)=46.103 E(VDW )=1297.428 E(ELEC)=-21418.224 | | E(HARM)=16.364 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=8.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-18897.238 grad(E)=0.432 E(BOND)=502.367 E(ANGL)=187.046 | | E(DIHE)=461.676 E(IMPR)=46.101 E(VDW )=1297.437 E(ELEC)=-21418.316 | | E(HARM)=16.408 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=8.330 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-18898.191 grad(E)=0.332 E(BOND)=502.455 E(ANGL)=186.941 | | E(DIHE)=461.746 E(IMPR)=46.140 E(VDW )=1297.553 E(ELEC)=-21419.993 | | E(HARM)=16.749 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=8.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-18898.227 grad(E)=0.396 E(BOND)=502.579 E(ANGL)=186.965 | | E(DIHE)=461.763 E(IMPR)=46.154 E(VDW )=1297.587 E(ELEC)=-21420.391 | | E(HARM)=16.836 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=8.364 | | 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= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-18898.923 grad(E)=0.457 E(BOND)=503.002 E(ANGL)=185.794 | | E(DIHE)=461.912 E(IMPR)=46.336 E(VDW )=1297.526 E(ELEC)=-21420.849 | | E(HARM)=17.122 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=8.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-18898.942 grad(E)=0.389 E(BOND)=502.872 E(ANGL)=185.932 | | E(DIHE)=461.891 E(IMPR)=46.308 E(VDW )=1297.532 E(ELEC)=-21420.784 | | E(HARM)=17.078 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=8.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-18899.647 grad(E)=0.363 E(BOND)=503.898 E(ANGL)=184.905 | | E(DIHE)=461.950 E(IMPR)=46.610 E(VDW )=1297.603 E(ELEC)=-21422.318 | | E(HARM)=17.263 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=8.345 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4677 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4677 atoms have been selected out of 4677 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74254 -17.35121 -21.46575 velocity [A/ps] : -0.02078 -0.01046 0.00574 ang. mom. [amu A/ps] : 63254.49278 77395.11986 58016.57860 kin. ener. [Kcal/mol] : 0.16053 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74254 -17.35121 -21.46575 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17529.026 E(kin)=1387.885 temperature=99.553 | | Etotal =-18916.910 grad(E)=0.408 E(BOND)=503.898 E(ANGL)=184.905 | | E(DIHE)=461.950 E(IMPR)=46.610 E(VDW )=1297.603 E(ELEC)=-21422.318 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=8.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-15884.049 E(kin)=1146.338 temperature=82.227 | | Etotal =-17030.387 grad(E)=16.762 E(BOND)=994.418 E(ANGL)=559.307 | | E(DIHE)=471.485 E(IMPR)=75.798 E(VDW )=1303.805 E(ELEC)=-20793.679 | | E(HARM)=341.820 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=12.040 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16568.732 E(kin)=1125.747 temperature=80.750 | | Etotal =-17694.480 grad(E)=13.145 E(BOND)=780.612 E(ANGL)=433.040 | | E(DIHE)=465.259 E(IMPR)=61.437 E(VDW )=1345.380 E(ELEC)=-21073.990 | | E(HARM)=279.915 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=9.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=525.039 E(kin)=142.989 temperature=10.257 | | Etotal =456.996 grad(E)=2.586 E(BOND)=85.217 E(ANGL)=85.475 | | E(DIHE)=2.667 E(IMPR)=7.705 E(VDW )=28.881 E(ELEC)=222.837 | | E(HARM)=113.857 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=0.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16130.176 E(kin)=1414.113 temperature=101.435 | | Etotal =-17544.288 grad(E)=15.600 E(BOND)=781.968 E(ANGL)=541.849 | | E(DIHE)=482.679 E(IMPR)=74.428 E(VDW )=1339.077 E(ELEC)=-21089.994 | | E(HARM)=310.558 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=10.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15944.596 E(kin)=1445.068 temperature=103.655 | | Etotal =-17389.664 grad(E)=15.007 E(BOND)=836.024 E(ANGL)=510.104 | | E(DIHE)=479.043 E(IMPR)=78.209 E(VDW )=1314.014 E(ELEC)=-20960.673 | | E(HARM)=338.032 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=10.873 | | 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)=116.691 E(kin)=120.777 temperature=8.663 | | Etotal =175.042 grad(E)=1.864 E(BOND)=77.343 E(ANGL)=64.408 | | E(DIHE)=3.261 E(IMPR)=2.084 E(VDW )=16.603 E(ELEC)=106.154 | | E(HARM)=20.109 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=0.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16256.664 E(kin)=1285.408 temperature=92.202 | | Etotal =-17542.072 grad(E)=14.076 E(BOND)=808.318 E(ANGL)=471.572 | | E(DIHE)=472.151 E(IMPR)=69.823 E(VDW )=1329.697 E(ELEC)=-21017.332 | | E(HARM)=308.973 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=10.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=491.963 E(kin)=207.384 temperature=14.876 | | Etotal =378.115 grad(E)=2.438 E(BOND)=85.963 E(ANGL)=84.923 | | E(DIHE)=7.508 E(IMPR)=10.108 E(VDW )=28.299 E(ELEC)=183.501 | | E(HARM)=86.766 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=0.951 | | 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 628454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16055.517 E(kin)=1392.767 temperature=99.903 | | Etotal =-17448.284 grad(E)=14.456 E(BOND)=851.821 E(ANGL)=483.073 | | E(DIHE)=486.754 E(IMPR)=68.356 E(VDW )=1363.250 E(ELEC)=-21039.095 | | E(HARM)=321.979 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=12.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16094.993 E(kin)=1381.502 temperature=99.095 | | Etotal =-17476.495 grad(E)=14.595 E(BOND)=831.470 E(ANGL)=488.339 | | E(DIHE)=486.266 E(IMPR)=68.349 E(VDW )=1354.307 E(ELEC)=-21039.318 | | E(HARM)=319.269 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=10.675 | | 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)=29.556 E(kin)=85.886 temperature=6.161 | | Etotal =87.051 grad(E)=1.443 E(BOND)=62.574 E(ANGL)=39.669 | | E(DIHE)=1.543 E(IMPR)=2.033 E(VDW )=17.213 E(ELEC)=28.711 | | E(HARM)=7.116 E(CDIH)=0.767 E(NCS )=0.000 E(NOE )=0.720 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16202.774 E(kin)=1317.439 temperature=94.500 | | Etotal =-17520.213 grad(E)=14.249 E(BOND)=816.035 E(ANGL)=477.161 | | E(DIHE)=476.856 E(IMPR)=69.332 E(VDW )=1337.900 E(ELEC)=-21024.660 | | E(HARM)=312.405 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=10.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=409.208 E(kin)=182.161 temperature=13.066 | | Etotal =314.317 grad(E)=2.172 E(BOND)=79.691 E(ANGL)=73.451 | | E(DIHE)=9.091 E(IMPR)=8.365 E(VDW )=27.699 E(ELEC)=151.098 | | E(HARM)=71.129 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=0.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16114.384 E(kin)=1406.778 temperature=100.908 | | Etotal =-17521.162 grad(E)=14.292 E(BOND)=783.502 E(ANGL)=481.715 | | E(DIHE)=476.632 E(IMPR)=71.647 E(VDW )=1331.285 E(ELEC)=-21001.942 | | E(HARM)=318.638 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=12.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16072.641 E(kin)=1405.784 temperature=100.837 | | Etotal =-17478.425 grad(E)=14.659 E(BOND)=816.962 E(ANGL)=488.815 | | E(DIHE)=481.950 E(IMPR)=72.236 E(VDW )=1367.038 E(ELEC)=-21046.588 | | E(HARM)=323.617 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=13.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.173 E(kin)=56.637 temperature=4.063 | | Etotal =57.291 grad(E)=0.763 E(BOND)=54.154 E(ANGL)=21.338 | | E(DIHE)=4.124 E(IMPR)=1.609 E(VDW )=11.850 E(ELEC)=33.420 | | E(HARM)=3.843 E(CDIH)=0.747 E(NCS )=0.000 E(NOE )=1.445 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16170.241 E(kin)=1339.525 temperature=96.084 | | Etotal =-17509.766 grad(E)=14.351 E(BOND)=816.267 E(ANGL)=480.075 | | E(DIHE)=478.129 E(IMPR)=70.058 E(VDW )=1345.185 E(ELEC)=-21030.142 | | E(HARM)=315.208 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=11.200 | | 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)=358.940 E(kin)=164.780 temperature=11.820 | | Etotal =274.307 grad(E)=1.928 E(BOND)=74.137 E(ANGL)=64.696 | | E(DIHE)=8.432 E(IMPR)=7.397 E(VDW )=27.744 E(ELEC)=132.259 | | E(HARM)=61.820 E(CDIH)=1.104 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74112 -17.34952 -21.46651 velocity [A/ps] : -0.00783 -0.00549 -0.00189 ang. mom. [amu A/ps] : 19341.15427 86761.70418 -43287.70816 kin. ener. [Kcal/mol] : 0.02656 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: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74112 -17.34952 -21.46651 velocity [A/ps] : -0.01054 0.00700 -0.03903 ang. mom. [amu A/ps] : -68624.21553 119006.87037 -51849.19675 kin. ener. [Kcal/mol] : 0.47046 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74112 -17.34952 -21.46651 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15037.496 E(kin)=2802.303 temperature=201.010 | | Etotal =-17839.800 grad(E)=13.906 E(BOND)=783.502 E(ANGL)=481.715 | | E(DIHE)=476.632 E(IMPR)=71.647 E(VDW )=1331.285 E(ELEC)=-21001.942 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=12.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13017.313 E(kin)=2620.102 temperature=187.940 | | Etotal =-15637.415 grad(E)=22.230 E(BOND)=1404.536 E(ANGL)=826.584 | | E(DIHE)=487.414 E(IMPR)=87.167 E(VDW )=1313.789 E(ELEC)=-20431.473 | | E(HARM)=654.395 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=14.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13838.010 E(kin)=2455.273 temperature=176.117 | | Etotal =-16293.283 grad(E)=20.039 E(BOND)=1160.524 E(ANGL)=735.503 | | E(DIHE)=481.016 E(IMPR)=80.275 E(VDW )=1379.716 E(ELEC)=-20703.961 | | E(HARM)=551.757 E(CDIH)=6.287 E(NCS )=0.000 E(NOE )=15.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=665.579 E(kin)=175.608 temperature=12.596 | | Etotal =568.533 grad(E)=1.711 E(BOND)=108.433 E(ANGL)=88.532 | | E(DIHE)=3.875 E(IMPR)=6.752 E(VDW )=46.652 E(ELEC)=247.782 | | E(HARM)=213.850 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=1.313 | | 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 628880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13210.043 E(kin)=2840.594 temperature=203.756 | | Etotal =-16050.638 grad(E)=21.955 E(BOND)=1249.932 E(ANGL)=822.796 | | E(DIHE)=492.451 E(IMPR)=83.590 E(VDW )=1387.393 E(ELEC)=-20699.953 | | E(HARM)=591.613 E(CDIH)=8.596 E(NCS )=0.000 E(NOE )=12.945 | | 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)=-13041.168 E(kin)=2827.067 temperature=202.786 | | Etotal =-15868.235 grad(E)=21.664 E(BOND)=1265.035 E(ANGL)=812.485 | | E(DIHE)=490.050 E(IMPR)=91.388 E(VDW )=1372.617 E(ELEC)=-20559.389 | | E(HARM)=638.082 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=14.835 | | 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 50 steps ----------------------- | E(kin)+E(total)=89.098 E(kin)=90.617 temperature=6.500 | | Etotal =141.240 grad(E)=0.895 E(BOND)=83.669 E(ANGL)=47.416 | | E(DIHE)=3.539 E(IMPR)=5.001 E(VDW )=27.019 E(ELEC)=113.885 | | E(HARM)=25.855 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=0.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13439.589 E(kin)=2641.170 temperature=189.452 | | Etotal =-16080.759 grad(E)=20.851 E(BOND)=1212.780 E(ANGL)=773.994 | | E(DIHE)=485.533 E(IMPR)=85.832 E(VDW )=1376.167 E(ELEC)=-20631.675 | | E(HARM)=594.920 E(CDIH)=6.474 E(NCS )=0.000 E(NOE )=15.218 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=619.844 E(kin)=232.557 temperature=16.681 | | Etotal =465.570 grad(E)=1.589 E(BOND)=110.044 E(ANGL)=80.775 | | E(DIHE)=5.846 E(IMPR)=8.135 E(VDW )=38.286 E(ELEC)=205.932 | | E(HARM)=158.313 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=1.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13101.158 E(kin)=2759.160 temperature=197.915 | | Etotal =-15860.317 grad(E)=21.697 E(BOND)=1227.924 E(ANGL)=812.312 | | E(DIHE)=490.535 E(IMPR)=86.504 E(VDW )=1349.512 E(ELEC)=-20486.333 | | E(HARM)=640.445 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=13.322 | | 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)=-13166.842 E(kin)=2767.419 temperature=198.507 | | Etotal =-15934.261 grad(E)=21.383 E(BOND)=1248.158 E(ANGL)=799.302 | | E(DIHE)=492.377 E(IMPR)=82.994 E(VDW )=1378.082 E(ELEC)=-20596.961 | | E(HARM)=642.327 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=11.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.109 E(kin)=69.733 temperature=5.002 | | Etotal =87.985 grad(E)=0.843 E(BOND)=87.755 E(ANGL)=42.313 | | E(DIHE)=0.762 E(IMPR)=2.485 E(VDW )=13.935 E(ELEC)=61.655 | | E(HARM)=27.944 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=0.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13348.673 E(kin)=2683.253 temperature=192.470 | | Etotal =-16031.926 grad(E)=21.029 E(BOND)=1224.573 E(ANGL)=782.430 | | E(DIHE)=487.814 E(IMPR)=84.886 E(VDW )=1376.805 E(ELEC)=-20620.104 | | E(HARM)=610.722 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=14.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=523.145 E(kin)=203.022 temperature=14.563 | | Etotal =389.684 grad(E)=1.408 E(BOND)=104.491 E(ANGL)=71.337 | | E(DIHE)=5.778 E(IMPR)=6.926 E(VDW )=32.292 E(ELEC)=172.647 | | E(HARM)=132.168 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=1.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13235.406 E(kin)=2968.531 temperature=212.933 | | Etotal =-16203.937 grad(E)=19.710 E(BOND)=1113.633 E(ANGL)=732.621 | | E(DIHE)=483.063 E(IMPR)=83.925 E(VDW )=1391.481 E(ELEC)=-20630.164 | | E(HARM)=601.513 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=14.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13149.162 E(kin)=2815.596 temperature=201.963 | | Etotal =-15964.758 grad(E)=21.360 E(BOND)=1231.241 E(ANGL)=793.446 | | E(DIHE)=487.221 E(IMPR)=89.455 E(VDW )=1358.766 E(ELEC)=-20580.175 | | E(HARM)=634.516 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=14.303 | | 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)=36.106 E(kin)=63.622 temperature=4.564 | | Etotal =79.292 grad(E)=0.771 E(BOND)=76.483 E(ANGL)=32.138 | | E(DIHE)=2.543 E(IMPR)=2.052 E(VDW )=14.607 E(ELEC)=68.770 | | E(HARM)=10.668 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=1.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13298.795 E(kin)=2716.339 temperature=194.843 | | Etotal =-16015.134 grad(E)=21.111 E(BOND)=1226.240 E(ANGL)=785.184 | | E(DIHE)=487.666 E(IMPR)=86.028 E(VDW )=1372.295 E(ELEC)=-20610.122 | | E(HARM)=616.670 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=14.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=461.574 E(kin)=187.642 temperature=13.460 | | Etotal =341.039 grad(E)=1.287 E(BOND)=98.282 E(ANGL)=64.013 | | E(DIHE)=5.169 E(IMPR)=6.399 E(VDW )=29.940 E(ELEC)=154.391 | | E(HARM)=115.047 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=1.890 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74244 -17.35066 -21.46865 velocity [A/ps] : -0.01018 -0.02129 -0.04220 ang. mom. [amu A/ps] : 58570.58167 47736.94894 22156.08764 kin. ener. [Kcal/mol] : 0.65315 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: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74244 -17.35066 -21.46865 velocity [A/ps] : 0.00183 0.03656 -0.02234 ang. mom. [amu A/ps] : -48226.48502-183991.55752 -44406.79304 kin. ener. [Kcal/mol] : 0.51399 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74244 -17.35066 -21.46865 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12618.434 E(kin)=4187.017 temperature=300.335 | | Etotal =-16805.450 grad(E)=19.260 E(BOND)=1113.633 E(ANGL)=732.621 | | E(DIHE)=483.063 E(IMPR)=83.925 E(VDW )=1391.481 E(ELEC)=-20630.164 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=14.475 | | 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 629473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10034.545 E(kin)=3967.632 temperature=284.599 | | Etotal =-14002.176 grad(E)=27.795 E(BOND)=1826.307 E(ANGL)=1228.640 | | E(DIHE)=504.772 E(IMPR)=112.348 E(VDW )=1360.170 E(ELEC)=-20056.464 | | E(HARM)=994.743 E(CDIH)=8.982 E(NCS )=0.000 E(NOE )=18.325 | | 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)=-11084.785 E(kin)=3757.356 temperature=269.516 | | Etotal =-14842.141 grad(E)=25.425 E(BOND)=1579.187 E(ANGL)=1057.539 | | E(DIHE)=491.297 E(IMPR)=96.502 E(VDW )=1407.406 E(ELEC)=-20322.895 | | E(HARM)=819.837 E(CDIH)=8.832 E(NCS )=0.000 E(NOE )=20.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=847.704 E(kin)=223.310 temperature=16.018 | | Etotal =723.772 grad(E)=1.869 E(BOND)=129.575 E(ANGL)=116.944 | | E(DIHE)=6.086 E(IMPR)=8.807 E(VDW )=47.657 E(ELEC)=236.770 | | E(HARM)=329.967 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=2.847 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10248.312 E(kin)=4233.682 temperature=303.683 | | Etotal =-14481.993 grad(E)=27.521 E(BOND)=1683.539 E(ANGL)=1191.983 | | E(DIHE)=501.835 E(IMPR)=105.172 E(VDW )=1423.027 E(ELEC)=-20305.451 | | E(HARM)=892.790 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=19.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10073.410 E(kin)=4225.804 temperature=303.118 | | Etotal =-14299.214 grad(E)=27.117 E(BOND)=1725.774 E(ANGL)=1172.086 | | E(DIHE)=505.313 E(IMPR)=112.417 E(VDW )=1382.970 E(ELEC)=-20146.621 | | E(HARM)=920.700 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=18.835 | | 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 50 steps ----------------------- | E(kin)+E(total)=104.430 E(kin)=113.518 temperature=8.143 | | Etotal =165.545 grad(E)=1.036 E(BOND)=96.919 E(ANGL)=68.051 | | E(DIHE)=2.249 E(IMPR)=4.561 E(VDW )=24.340 E(ELEC)=103.490 | | E(HARM)=34.714 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=1.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10579.097 E(kin)=3991.580 temperature=286.317 | | Etotal =-14570.678 grad(E)=26.271 E(BOND)=1652.480 E(ANGL)=1114.812 | | E(DIHE)=498.305 E(IMPR)=104.460 E(VDW )=1395.188 E(ELEC)=-20234.758 | | E(HARM)=870.269 E(CDIH)=9.072 E(NCS )=0.000 E(NOE )=19.495 | | 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 100 steps ----------------------- | E(kin)+E(total)=787.702 E(kin)=293.663 temperature=21.064 | | Etotal =591.032 grad(E)=1.732 E(BOND)=135.880 E(ANGL)=111.506 | | E(DIHE)=8.376 E(IMPR)=10.607 E(VDW )=39.763 E(ELEC)=202.862 | | E(HARM)=239.968 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=2.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10182.986 E(kin)=4088.445 temperature=293.265 | | Etotal =-14271.431 grad(E)=27.216 E(BOND)=1751.948 E(ANGL)=1179.884 | | E(DIHE)=500.093 E(IMPR)=103.227 E(VDW )=1437.705 E(ELEC)=-20188.189 | | E(HARM)=910.219 E(CDIH)=12.207 E(NCS )=0.000 E(NOE )=21.474 | | 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)=-10258.797 E(kin)=4166.215 temperature=298.843 | | Etotal =-14425.012 grad(E)=26.821 E(BOND)=1700.178 E(ANGL)=1138.691 | | E(DIHE)=502.959 E(IMPR)=101.428 E(VDW )=1411.238 E(ELEC)=-20230.022 | | E(HARM)=918.390 E(CDIH)=9.169 E(NCS )=0.000 E(NOE )=22.957 | | 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)=27.877 E(kin)=88.655 temperature=6.359 | | Etotal =97.981 grad(E)=0.891 E(BOND)=72.690 E(ANGL)=51.926 | | E(DIHE)=2.711 E(IMPR)=4.548 E(VDW )=25.326 E(ELEC)=49.284 | | E(HARM)=14.830 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=2.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10472.331 E(kin)=4049.792 temperature=290.492 | | Etotal =-14522.122 grad(E)=26.455 E(BOND)=1668.380 E(ANGL)=1122.772 | | E(DIHE)=499.856 E(IMPR)=103.449 E(VDW )=1400.538 E(ELEC)=-20233.180 | | E(HARM)=886.309 E(CDIH)=9.104 E(NCS )=0.000 E(NOE )=20.649 | | 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)=660.838 E(kin)=258.629 temperature=18.551 | | Etotal =490.708 grad(E)=1.527 E(BOND)=120.730 E(ANGL)=96.512 | | E(DIHE)=7.351 E(IMPR)=9.162 E(VDW )=36.402 E(ELEC)=168.078 | | E(HARM)=197.428 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=2.971 | | 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 629917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10290.766 E(kin)=4413.038 temperature=316.548 | | Etotal =-14703.804 grad(E)=25.330 E(BOND)=1585.618 E(ANGL)=1064.573 | | E(DIHE)=491.271 E(IMPR)=97.723 E(VDW )=1443.232 E(ELEC)=-20274.644 | | E(HARM)=865.087 E(CDIH)=6.828 E(NCS )=0.000 E(NOE )=16.508 | | 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)=-10196.748 E(kin)=4208.679 temperature=301.889 | | Etotal =-14405.427 grad(E)=26.865 E(BOND)=1704.054 E(ANGL)=1144.752 | | E(DIHE)=496.350 E(IMPR)=105.631 E(VDW )=1432.402 E(ELEC)=-20223.502 | | E(HARM)=905.982 E(CDIH)=8.647 E(NCS )=0.000 E(NOE )=20.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.287 E(kin)=76.033 temperature=5.454 | | Etotal =92.201 grad(E)=0.710 E(BOND)=84.143 E(ANGL)=50.207 | | E(DIHE)=4.398 E(IMPR)=4.131 E(VDW )=13.788 E(ELEC)=56.602 | | E(HARM)=20.697 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=1.428 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10403.435 E(kin)=4089.513 temperature=293.341 | | Etotal =-14492.948 grad(E)=26.557 E(BOND)=1677.298 E(ANGL)=1128.267 | | E(DIHE)=498.980 E(IMPR)=103.995 E(VDW )=1408.504 E(ELEC)=-20230.760 | | E(HARM)=891.228 E(CDIH)=8.990 E(NCS )=0.000 E(NOE )=20.551 | | 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 200 steps ----------------------- | E(kin)+E(total)=584.848 E(kin)=237.372 temperature=17.027 | | Etotal =430.435 grad(E)=1.381 E(BOND)=113.756 E(ANGL)=87.788 | | E(DIHE)=6.904 E(IMPR)=8.253 E(VDW )=35.096 E(ELEC)=148.344 | | E(HARM)=171.502 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=2.675 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74612 -17.34909 -21.46995 velocity [A/ps] : -0.01953 -0.01506 0.06959 ang. mom. [amu A/ps] : 68437.45389 -47367.66961 57912.93090 kin. ener. [Kcal/mol] : 1.52332 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: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74612 -17.34909 -21.46995 velocity [A/ps] : -0.00269 0.03913 -0.03689 ang. mom. [amu A/ps] :-162570.19627 164342.79035 -81174.67837 kin. ener. [Kcal/mol] : 0.81040 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74612 -17.34909 -21.46995 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9945.824 E(kin)=5623.067 temperature=403.343 | | Etotal =-15568.891 grad(E)=24.759 E(BOND)=1585.618 E(ANGL)=1064.573 | | E(DIHE)=491.271 E(IMPR)=97.723 E(VDW )=1443.232 E(ELEC)=-20274.644 | | E(HARM)=0.000 E(CDIH)=6.828 E(NCS )=0.000 E(NOE )=16.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6985.042 E(kin)=5370.907 temperature=385.256 | | Etotal =-12355.949 grad(E)=31.988 E(BOND)=2344.161 E(ANGL)=1552.902 | | E(DIHE)=502.166 E(IMPR)=134.316 E(VDW )=1327.325 E(ELEC)=-19571.174 | | E(HARM)=1324.898 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=23.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8251.008 E(kin)=5087.122 temperature=364.900 | | Etotal =-13338.130 grad(E)=29.694 E(BOND)=1993.080 E(ANGL)=1383.028 | | E(DIHE)=496.606 E(IMPR)=113.586 E(VDW )=1426.046 E(ELEC)=-19855.378 | | E(HARM)=1072.168 E(CDIH)=8.668 E(NCS )=0.000 E(NOE )=24.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=995.133 E(kin)=240.275 temperature=17.235 | | Etotal =883.683 grad(E)=1.632 E(BOND)=156.433 E(ANGL)=126.164 | | E(DIHE)=3.148 E(IMPR)=10.002 E(VDW )=78.379 E(ELEC)=288.501 | | E(HARM)=441.471 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=3.275 | | 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 628706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7220.526 E(kin)=5637.276 temperature=404.363 | | Etotal =-12857.802 grad(E)=31.529 E(BOND)=2169.832 E(ANGL)=1515.585 | | E(DIHE)=507.533 E(IMPR)=126.955 E(VDW )=1425.434 E(ELEC)=-19862.304 | | E(HARM)=1236.213 E(CDIH)=8.803 E(NCS )=0.000 E(NOE )=14.149 | | 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)=-7005.374 E(kin)=5622.425 temperature=403.297 | | Etotal =-12627.799 grad(E)=31.496 E(BOND)=2177.860 E(ANGL)=1503.522 | | E(DIHE)=507.295 E(IMPR)=134.654 E(VDW )=1378.103 E(ELEC)=-19592.078 | | E(HARM)=1232.977 E(CDIH)=9.051 E(NCS )=0.000 E(NOE )=20.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.335 E(kin)=95.466 temperature=6.848 | | Etotal =161.922 grad(E)=0.666 E(BOND)=102.939 E(ANGL)=57.457 | | E(DIHE)=2.657 E(IMPR)=4.843 E(VDW )=30.941 E(ELEC)=140.278 | | E(HARM)=36.361 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=4.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7628.191 E(kin)=5354.774 temperature=384.099 | | Etotal =-12982.964 grad(E)=30.595 E(BOND)=2085.470 E(ANGL)=1443.275 | | E(DIHE)=501.951 E(IMPR)=124.120 E(VDW )=1402.074 E(ELEC)=-19723.728 | | E(HARM)=1152.572 E(CDIH)=8.860 E(NCS )=0.000 E(NOE )=22.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=942.487 E(kin)=324.130 temperature=23.250 | | Etotal =727.805 grad(E)=1.538 E(BOND)=161.461 E(ANGL)=115.061 | | E(DIHE)=6.087 E(IMPR)=13.142 E(VDW )=64.226 E(ELEC)=262.273 | | E(HARM)=323.380 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=4.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7257.217 E(kin)=5498.787 temperature=394.429 | | Etotal =-12756.003 grad(E)=31.359 E(BOND)=2100.638 E(ANGL)=1521.136 | | E(DIHE)=510.503 E(IMPR)=120.093 E(VDW )=1421.751 E(ELEC)=-19676.630 | | E(HARM)=1213.468 E(CDIH)=13.986 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)=-7282.262 E(kin)=5578.275 temperature=400.131 | | Etotal =-12860.537 grad(E)=31.077 E(BOND)=2125.363 E(ANGL)=1477.845 | | E(DIHE)=507.671 E(IMPR)=117.464 E(VDW )=1432.943 E(ELEC)=-19773.841 | | E(HARM)=1220.698 E(CDIH)=10.442 E(NCS )=0.000 E(NOE )=20.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.359 E(kin)=70.208 temperature=5.036 | | Etotal =68.826 grad(E)=0.555 E(BOND)=83.189 E(ANGL)=48.077 | | E(DIHE)=2.402 E(IMPR)=8.732 E(VDW )=16.335 E(ELEC)=54.146 | | E(HARM)=12.149 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=3.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7512.881 E(kin)=5429.274 temperature=389.443 | | Etotal =-12942.155 grad(E)=30.756 E(BOND)=2098.768 E(ANGL)=1454.798 | | E(DIHE)=503.857 E(IMPR)=121.901 E(VDW )=1412.364 E(ELEC)=-19740.432 | | E(HARM)=1175.281 E(CDIH)=9.387 E(NCS )=0.000 E(NOE )=21.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=786.706 E(kin)=287.721 temperature=20.638 | | Etotal =598.367 grad(E)=1.316 E(BOND)=141.564 E(ANGL)=99.308 | | E(DIHE)=5.822 E(IMPR)=12.264 E(VDW )=55.233 E(ELEC)=217.701 | | E(HARM)=266.077 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=3.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7245.359 E(kin)=5727.216 temperature=410.814 | | Etotal =-12972.574 grad(E)=29.799 E(BOND)=2044.194 E(ANGL)=1403.788 | | E(DIHE)=501.806 E(IMPR)=119.292 E(VDW )=1462.993 E(ELEC)=-19695.385 | | E(HARM)=1165.969 E(CDIH)=12.238 E(NCS )=0.000 E(NOE )=12.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7247.060 E(kin)=5578.928 temperature=400.177 | | Etotal =-12825.988 grad(E)=31.069 E(BOND)=2129.053 E(ANGL)=1474.014 | | E(DIHE)=506.306 E(IMPR)=123.358 E(VDW )=1443.789 E(ELEC)=-19727.205 | | E(HARM)=1193.176 E(CDIH)=10.619 E(NCS )=0.000 E(NOE )=20.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.047 E(kin)=62.156 temperature=4.458 | | Etotal =62.431 grad(E)=0.596 E(BOND)=76.141 E(ANGL)=42.761 | | E(DIHE)=2.659 E(IMPR)=2.129 E(VDW )=14.936 E(ELEC)=73.163 | | E(HARM)=14.319 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=4.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7446.426 E(kin)=5466.688 temperature=392.126 | | Etotal =-12913.113 grad(E)=30.834 E(BOND)=2106.339 E(ANGL)=1459.602 | | E(DIHE)=504.470 E(IMPR)=122.266 E(VDW )=1420.220 E(ELEC)=-19737.125 | | E(HARM)=1179.755 E(CDIH)=9.695 E(NCS )=0.000 E(NOE )=21.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=690.993 E(kin)=259.332 temperature=18.602 | | Etotal =521.572 grad(E)=1.186 E(BOND)=129.041 E(ANGL)=89.011 | | E(DIHE)=5.321 E(IMPR)=10.693 E(VDW )=50.288 E(ELEC)=192.136 | | E(HARM)=230.671 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=4.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74469 -17.35004 -21.46725 velocity [A/ps] : 0.00376 0.00357 0.00436 ang. mom. [amu A/ps] : -74494.07247 98565.18966 -31700.34327 kin. ener. [Kcal/mol] : 0.01280 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: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74469 -17.35004 -21.46725 velocity [A/ps] : -0.00885 0.04910 -0.02978 ang. mom. [amu A/ps] : -66378.14354 18078.60596-340007.50880 kin. ener. [Kcal/mol] : 0.94333 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74469 -17.35004 -21.46725 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7285.700 E(kin)=6852.844 temperature=491.556 | | Etotal =-14138.543 grad(E)=29.221 E(BOND)=2044.194 E(ANGL)=1403.788 | | E(DIHE)=501.806 E(IMPR)=119.292 E(VDW )=1462.993 E(ELEC)=-19695.385 | | E(HARM)=0.000 E(CDIH)=12.238 E(NCS )=0.000 E(NOE )=12.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3873.736 E(kin)=6760.867 temperature=484.958 | | Etotal =-10634.603 grad(E)=36.002 E(BOND)=2633.275 E(ANGL)=1875.092 | | E(DIHE)=523.264 E(IMPR)=153.584 E(VDW )=1232.401 E(ELEC)=-18751.578 | | E(HARM)=1670.559 E(CDIH)=8.893 E(NCS )=0.000 E(NOE )=19.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5326.051 E(kin)=6409.320 temperature=459.742 | | Etotal =-11735.371 grad(E)=33.375 E(BOND)=2384.972 E(ANGL)=1694.881 | | E(DIHE)=514.795 E(IMPR)=135.358 E(VDW )=1395.229 E(ELEC)=-19241.738 | | E(HARM)=1342.275 E(CDIH)=11.581 E(NCS )=0.000 E(NOE )=27.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1154.055 E(kin)=269.807 temperature=19.353 | | Etotal =1024.156 grad(E)=1.548 E(BOND)=172.926 E(ANGL)=129.194 | | E(DIHE)=7.947 E(IMPR)=9.632 E(VDW )=115.981 E(ELEC)=311.888 | | E(HARM)=572.025 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=11.617 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4123.010 E(kin)=6965.555 temperature=499.640 | | Etotal =-11088.565 grad(E)=35.295 E(BOND)=2633.258 E(ANGL)=1881.193 | | E(DIHE)=527.733 E(IMPR)=148.188 E(VDW )=1409.547 E(ELEC)=-19158.906 | | E(HARM)=1443.524 E(CDIH)=9.087 E(NCS )=0.000 E(NOE )=17.810 | | 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)=-3919.015 E(kin)=7016.246 temperature=503.276 | | Etotal =-10935.261 grad(E)=35.153 E(BOND)=2594.635 E(ANGL)=1843.706 | | E(DIHE)=531.182 E(IMPR)=147.679 E(VDW )=1308.057 E(ELEC)=-18914.481 | | E(HARM)=1517.312 E(CDIH)=12.247 E(NCS )=0.000 E(NOE )=24.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.571 E(kin)=106.765 temperature=7.658 | | Etotal =186.474 grad(E)=0.577 E(BOND)=77.521 E(ANGL)=54.900 | | E(DIHE)=4.032 E(IMPR)=4.466 E(VDW )=58.163 E(ELEC)=103.040 | | E(HARM)=79.764 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=3.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4622.533 E(kin)=6712.783 temperature=481.509 | | Etotal =-11335.316 grad(E)=34.264 E(BOND)=2489.804 E(ANGL)=1769.294 | | E(DIHE)=522.989 E(IMPR)=141.518 E(VDW )=1351.643 E(ELEC)=-19078.110 | | E(HARM)=1429.793 E(CDIH)=11.914 E(NCS )=0.000 E(NOE )=25.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1081.942 E(kin)=366.316 temperature=26.276 | | Etotal =837.782 grad(E)=1.468 E(BOND)=170.135 E(ANGL)=124.056 | | E(DIHE)=10.337 E(IMPR)=9.711 E(VDW )=101.573 E(ELEC)=284.113 | | E(HARM)=417.668 E(CDIH)=2.678 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 | ------------------------------------------------------------------------------- NBONDS: found 628116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4143.073 E(kin)=6888.370 temperature=494.104 | | Etotal =-11031.442 grad(E)=35.186 E(BOND)=2670.365 E(ANGL)=1878.000 | | E(DIHE)=524.016 E(IMPR)=130.869 E(VDW )=1456.369 E(ELEC)=-19258.395 | | E(HARM)=1525.123 E(CDIH)=11.141 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4159.360 E(kin)=6971.871 temperature=500.093 | | Etotal =-11131.232 grad(E)=34.872 E(BOND)=2572.296 E(ANGL)=1821.688 | | E(DIHE)=524.206 E(IMPR)=135.992 E(VDW )=1446.730 E(ELEC)=-19198.658 | | E(HARM)=1526.909 E(CDIH)=12.958 E(NCS )=0.000 E(NOE )=26.647 | | 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)=30.336 E(kin)=89.827 temperature=6.443 | | Etotal =90.233 grad(E)=0.616 E(BOND)=69.749 E(ANGL)=43.837 | | E(DIHE)=2.136 E(IMPR)=4.371 E(VDW )=36.348 E(ELEC)=49.918 | | E(HARM)=37.337 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=4.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4468.142 E(kin)=6799.146 temperature=487.704 | | Etotal =-11267.288 grad(E)=34.467 E(BOND)=2517.301 E(ANGL)=1786.759 | | E(DIHE)=523.395 E(IMPR)=139.676 E(VDW )=1383.339 E(ELEC)=-19118.292 | | E(HARM)=1462.165 E(CDIH)=12.262 E(NCS )=0.000 E(NOE )=26.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=910.153 E(kin)=327.207 temperature=23.471 | | Etotal =692.740 grad(E)=1.283 E(BOND)=149.771 E(ANGL)=107.287 | | E(DIHE)=8.549 E(IMPR)=8.720 E(VDW )=96.580 E(ELEC)=240.568 | | E(HARM)=344.758 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=7.696 | | 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 628541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4167.397 E(kin)=7226.585 temperature=518.364 | | Etotal =-11393.982 grad(E)=33.697 E(BOND)=2451.902 E(ANGL)=1736.585 | | E(DIHE)=523.751 E(IMPR)=139.043 E(VDW )=1449.050 E(ELEC)=-19150.804 | | E(HARM)=1422.862 E(CDIH)=10.424 E(NCS )=0.000 E(NOE )=23.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4125.985 E(kin)=6981.837 temperature=500.808 | | Etotal =-11107.822 grad(E)=34.869 E(BOND)=2562.165 E(ANGL)=1844.810 | | E(DIHE)=522.850 E(IMPR)=144.770 E(VDW )=1375.195 E(ELEC)=-19109.299 | | E(HARM)=1516.324 E(CDIH)=12.747 E(NCS )=0.000 E(NOE )=22.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.997 E(kin)=85.623 temperature=6.142 | | Etotal =88.831 grad(E)=0.580 E(BOND)=62.704 E(ANGL)=49.293 | | E(DIHE)=2.192 E(IMPR)=8.314 E(VDW )=43.010 E(ELEC)=60.627 | | E(HARM)=37.144 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=2.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4382.603 E(kin)=6844.819 temperature=490.980 | | Etotal =-11227.421 grad(E)=34.568 E(BOND)=2528.517 E(ANGL)=1801.271 | | E(DIHE)=523.258 E(IMPR)=140.949 E(VDW )=1381.303 E(ELEC)=-19116.044 | | E(HARM)=1475.705 E(CDIH)=12.383 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=802.088 E(kin)=297.303 temperature=21.326 | | Etotal =605.522 grad(E)=1.161 E(BOND)=134.847 E(ANGL)=99.359 | | E(DIHE)=7.488 E(IMPR)=8.898 E(VDW )=86.433 E(ELEC)=210.568 | | E(HARM)=300.065 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=6.951 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : -0.02170 -0.01308 -0.03187 ang. mom. [amu A/ps] : -51587.85165 -61706.77884 -95837.99484 kin. ener. [Kcal/mol] : 0.46318 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: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4677 SELRPN: 0 atoms have been selected out of 4677 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : -0.01406 -0.07814 0.03153 ang. mom. [amu A/ps] : 51930.53698 -98312.24842 124320.48504 kin. ener. [Kcal/mol] : 2.03943 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/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 12397 exclusions, 4287 interactions(1-4) and 8110 GB exclusions NBONDS: found 628123 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)=-4795.108 E(kin)=6974.234 temperature=500.263 | | Etotal =-11769.343 grad(E)=33.129 E(BOND)=2451.902 E(ANGL)=1736.585 | | E(DIHE)=1571.252 E(IMPR)=139.043 E(VDW )=1449.050 E(ELEC)=-19150.804 | | E(HARM)=0.000 E(CDIH)=10.424 E(NCS )=0.000 E(NOE )=23.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3800.207 E(kin)=6866.604 temperature=492.543 | | Etotal =-10666.811 grad(E)=34.946 E(BOND)=2526.406 E(ANGL)=1995.554 | | E(DIHE)=1466.803 E(IMPR)=170.036 E(VDW )=1049.055 E(ELEC)=-17918.063 | | E(HARM)=0.000 E(CDIH)=16.273 E(NCS )=0.000 E(NOE )=27.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4331.116 E(kin)=6846.573 temperature=491.106 | | Etotal =-11177.688 grad(E)=34.066 E(BOND)=2495.178 E(ANGL)=1867.247 | | E(DIHE)=1499.009 E(IMPR)=155.548 E(VDW )=1369.503 E(ELEC)=-18611.817 | | E(HARM)=0.000 E(CDIH)=15.490 E(NCS )=0.000 E(NOE )=32.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=343.896 E(kin)=88.416 temperature=6.342 | | Etotal =363.144 grad(E)=0.639 E(BOND)=83.004 E(ANGL)=76.670 | | E(DIHE)=22.778 E(IMPR)=8.909 E(VDW )=142.602 E(ELEC)=394.094 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=4.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3163.253 E(kin)=6895.664 temperature=494.627 | | Etotal =-10058.918 grad(E)=36.209 E(BOND)=2520.372 E(ANGL)=2150.121 | | E(DIHE)=1461.760 E(IMPR)=194.114 E(VDW )=493.650 E(ELEC)=-16915.491 | | E(HARM)=0.000 E(CDIH)=8.203 E(NCS )=0.000 E(NOE )=28.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3467.857 E(kin)=6895.802 temperature=494.637 | | Etotal =-10363.659 grad(E)=35.083 E(BOND)=2574.579 E(ANGL)=2013.309 | | E(DIHE)=1471.848 E(IMPR)=191.914 E(VDW )=708.074 E(ELEC)=-17363.080 | | E(HARM)=0.000 E(CDIH)=15.741 E(NCS )=0.000 E(NOE )=23.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=191.943 E(kin)=75.746 temperature=5.433 | | Etotal =201.862 grad(E)=0.671 E(BOND)=75.285 E(ANGL)=73.026 | | E(DIHE)=8.184 E(IMPR)=11.070 E(VDW )=140.359 E(ELEC)=259.804 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=3.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3899.486 E(kin)=6871.187 temperature=492.871 | | Etotal =-10770.674 grad(E)=34.574 E(BOND)=2534.878 E(ANGL)=1940.278 | | E(DIHE)=1485.429 E(IMPR)=173.731 E(VDW )=1038.789 E(ELEC)=-17987.448 | | E(HARM)=0.000 E(CDIH)=15.616 E(NCS )=0.000 E(NOE )=28.054 | | 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)=513.670 E(kin)=85.926 temperature=6.163 | | Etotal =501.968 grad(E)=0.829 E(BOND)=88.628 E(ANGL)=104.590 | | E(DIHE)=21.848 E(IMPR)=20.775 E(VDW )=359.708 E(ELEC)=707.983 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=5.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2888.244 E(kin)=6967.056 temperature=499.748 | | Etotal =-9855.300 grad(E)=36.288 E(BOND)=2440.765 E(ANGL)=2248.449 | | E(DIHE)=1496.061 E(IMPR)=187.424 E(VDW )=283.324 E(ELEC)=-16549.845 | | E(HARM)=0.000 E(CDIH)=18.581 E(NCS )=0.000 E(NOE )=19.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2960.839 E(kin)=6940.346 temperature=497.832 | | Etotal =-9901.185 grad(E)=35.576 E(BOND)=2608.935 E(ANGL)=2104.092 | | E(DIHE)=1486.491 E(IMPR)=196.736 E(VDW )=386.200 E(ELEC)=-16726.976 | | E(HARM)=0.000 E(CDIH)=16.456 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.035 E(kin)=86.471 temperature=6.203 | | Etotal =106.074 grad(E)=0.741 E(BOND)=86.441 E(ANGL)=60.986 | | E(DIHE)=15.662 E(IMPR)=6.878 E(VDW )=57.866 E(ELEC)=98.207 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=5.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3586.604 E(kin)=6894.240 temperature=494.525 | | Etotal =-10480.844 grad(E)=34.908 E(BOND)=2559.564 E(ANGL)=1994.883 | | E(DIHE)=1485.783 E(IMPR)=181.399 E(VDW )=821.259 E(ELEC)=-17567.291 | | E(HARM)=0.000 E(CDIH)=15.896 E(NCS )=0.000 E(NOE )=27.663 | | 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)=611.979 E(kin)=92.073 temperature=6.604 | | Etotal =582.867 grad(E)=0.930 E(BOND)=94.583 E(ANGL)=120.399 | | E(DIHE)=20.006 E(IMPR)=20.521 E(VDW )=426.631 E(ELEC)=830.927 | | E(HARM)=0.000 E(CDIH)=4.671 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 | ------------------------------------------------------------------------------- NBONDS: found 612195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2901.229 E(kin)=7013.093 temperature=503.050 | | Etotal =-9914.322 grad(E)=35.637 E(BOND)=2518.236 E(ANGL)=2115.736 | | E(DIHE)=1468.591 E(IMPR)=218.123 E(VDW )=397.176 E(ELEC)=-16665.246 | | E(HARM)=0.000 E(CDIH)=12.841 E(NCS )=0.000 E(NOE )=20.222 | | 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)=-2871.438 E(kin)=6972.974 temperature=500.172 | | Etotal =-9844.411 grad(E)=35.622 E(BOND)=2615.659 E(ANGL)=2111.233 | | E(DIHE)=1485.326 E(IMPR)=196.785 E(VDW )=379.650 E(ELEC)=-16677.031 | | E(HARM)=0.000 E(CDIH)=17.835 E(NCS )=0.000 E(NOE )=26.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.854 E(kin)=72.789 temperature=5.221 | | Etotal =84.663 grad(E)=0.710 E(BOND)=80.601 E(ANGL)=63.076 | | E(DIHE)=8.229 E(IMPR)=8.407 E(VDW )=44.213 E(ELEC)=52.107 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=3.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3407.812 E(kin)=6913.924 temperature=495.937 | | Etotal =-10321.736 grad(E)=35.087 E(BOND)=2573.588 E(ANGL)=2023.970 | | E(DIHE)=1485.668 E(IMPR)=185.246 E(VDW )=710.857 E(ELEC)=-17344.726 | | E(HARM)=0.000 E(CDIH)=16.381 E(NCS )=0.000 E(NOE )=27.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=614.078 E(kin)=94.048 temperature=6.746 | | Etotal =576.662 grad(E)=0.933 E(BOND)=94.465 E(ANGL)=120.020 | | E(DIHE)=17.809 E(IMPR)=19.439 E(VDW )=416.612 E(ELEC)=816.770 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=5.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2762.124 E(kin)=6985.796 temperature=501.092 | | Etotal =-9747.920 grad(E)=35.399 E(BOND)=2573.015 E(ANGL)=2120.412 | | E(DIHE)=1477.483 E(IMPR)=204.177 E(VDW )=462.123 E(ELEC)=-16640.720 | | E(HARM)=0.000 E(CDIH)=18.106 E(NCS )=0.000 E(NOE )=37.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2852.901 E(kin)=6952.306 temperature=498.690 | | Etotal =-9805.207 grad(E)=35.601 E(BOND)=2618.962 E(ANGL)=2119.966 | | E(DIHE)=1483.542 E(IMPR)=204.555 E(VDW )=394.390 E(ELEC)=-16679.344 | | E(HARM)=0.000 E(CDIH)=17.909 E(NCS )=0.000 E(NOE )=34.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.136 E(kin)=58.662 temperature=4.208 | | Etotal =89.966 grad(E)=0.602 E(BOND)=66.915 E(ANGL)=61.135 | | E(DIHE)=8.769 E(IMPR)=7.211 E(VDW )=32.057 E(ELEC)=47.787 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=11.627 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-3296.830 E(kin)=6921.600 temperature=496.487 | | Etotal =-10218.430 grad(E)=35.190 E(BOND)=2582.663 E(ANGL)=2043.170 | | E(DIHE)=1485.243 E(IMPR)=189.107 E(VDW )=647.564 E(ELEC)=-17211.650 | | E(HARM)=0.000 E(CDIH)=16.686 E(NCS )=0.000 E(NOE )=28.787 | | 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 250 steps ----------------------- | E(kin)+E(total)=593.076 E(kin)=89.442 temperature=6.416 | | Etotal =557.080 grad(E)=0.900 E(BOND)=91.454 E(ANGL)=117.242 | | E(DIHE)=16.426 E(IMPR)=19.297 E(VDW )=393.805 E(ELEC)=777.808 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=7.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2655.898 E(kin)=7029.890 temperature=504.255 | | Etotal =-9685.788 grad(E)=35.170 E(BOND)=2561.633 E(ANGL)=2114.883 | | E(DIHE)=1490.171 E(IMPR)=212.447 E(VDW )=330.702 E(ELEC)=-16433.898 | | E(HARM)=0.000 E(CDIH)=14.425 E(NCS )=0.000 E(NOE )=23.849 | | 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)=-2708.068 E(kin)=6957.285 temperature=499.047 | | Etotal =-9665.353 grad(E)=35.746 E(BOND)=2630.054 E(ANGL)=2151.777 | | E(DIHE)=1475.792 E(IMPR)=207.393 E(VDW )=412.671 E(ELEC)=-16588.339 | | E(HARM)=0.000 E(CDIH)=15.466 E(NCS )=0.000 E(NOE )=29.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.387 E(kin)=50.882 temperature=3.650 | | Etotal =57.580 grad(E)=0.466 E(BOND)=55.791 E(ANGL)=44.257 | | E(DIHE)=8.034 E(IMPR)=7.317 E(VDW )=56.545 E(ELEC)=104.708 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=2.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-3198.703 E(kin)=6927.548 temperature=496.914 | | Etotal =-10126.251 grad(E)=35.282 E(BOND)=2590.561 E(ANGL)=2061.271 | | E(DIHE)=1483.668 E(IMPR)=192.155 E(VDW )=608.415 E(ELEC)=-17107.765 | | E(HARM)=0.000 E(CDIH)=16.483 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 300 steps ----------------------- | E(kin)+E(total)=584.274 E(kin)=85.294 temperature=6.118 | | Etotal =549.229 grad(E)=0.869 E(BOND)=88.321 E(ANGL)=115.843 | | E(DIHE)=15.749 E(IMPR)=19.122 E(VDW )=370.717 E(ELEC)=748.293 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=7.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2596.606 E(kin)=6902.483 temperature=495.116 | | Etotal =-9499.089 grad(E)=35.994 E(BOND)=2615.075 E(ANGL)=2139.154 | | E(DIHE)=1462.653 E(IMPR)=212.891 E(VDW )=314.440 E(ELEC)=-16304.891 | | E(HARM)=0.000 E(CDIH)=16.630 E(NCS )=0.000 E(NOE )=44.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2704.715 E(kin)=6961.601 temperature=499.357 | | Etotal =-9666.316 grad(E)=35.687 E(BOND)=2621.408 E(ANGL)=2102.277 | | E(DIHE)=1478.978 E(IMPR)=205.761 E(VDW )=315.678 E(ELEC)=-16434.878 | | E(HARM)=0.000 E(CDIH)=14.655 E(NCS )=0.000 E(NOE )=29.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.093 E(kin)=63.463 temperature=4.552 | | Etotal =93.249 grad(E)=0.382 E(BOND)=66.788 E(ANGL)=37.698 | | E(DIHE)=7.273 E(IMPR)=9.485 E(VDW )=16.940 E(ELEC)=91.899 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=5.473 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-3128.133 E(kin)=6932.412 temperature=497.263 | | Etotal =-10060.546 grad(E)=35.340 E(BOND)=2594.968 E(ANGL)=2067.129 | | E(DIHE)=1482.998 E(IMPR)=194.099 E(VDW )=566.595 E(ELEC)=-17011.638 | | E(HARM)=0.000 E(CDIH)=16.222 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 350 steps ----------------------- | E(kin)+E(total)=568.350 E(kin)=83.385 temperature=5.981 | | Etotal =534.513 grad(E)=0.829 E(BOND)=86.255 E(ANGL)=109.139 | | E(DIHE)=14.928 E(IMPR)=18.680 E(VDW )=358.235 E(ELEC)=732.529 | | E(HARM)=0.000 E(CDIH)=4.981 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 590192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2470.660 E(kin)=7027.361 temperature=504.074 | | Etotal =-9498.021 grad(E)=35.812 E(BOND)=2654.284 E(ANGL)=2137.079 | | E(DIHE)=1466.097 E(IMPR)=198.765 E(VDW )=291.542 E(ELEC)=-16291.364 | | E(HARM)=0.000 E(CDIH)=11.750 E(NCS )=0.000 E(NOE )=33.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2515.056 E(kin)=6958.785 temperature=499.155 | | Etotal =-9473.841 grad(E)=35.846 E(BOND)=2631.314 E(ANGL)=2169.595 | | E(DIHE)=1483.448 E(IMPR)=219.482 E(VDW )=263.261 E(ELEC)=-16289.933 | | E(HARM)=0.000 E(CDIH)=15.673 E(NCS )=0.000 E(NOE )=33.319 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.135 E(kin)=38.634 temperature=2.771 | | Etotal =44.656 grad(E)=0.302 E(BOND)=59.586 E(ANGL)=41.148 | | E(DIHE)=8.904 E(IMPR)=8.701 E(VDW )=17.387 E(ELEC)=46.957 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=5.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3051.499 E(kin)=6935.709 temperature=497.499 | | Etotal =-9987.208 grad(E)=35.403 E(BOND)=2599.511 E(ANGL)=2079.937 | | E(DIHE)=1483.054 E(IMPR)=197.272 E(VDW )=528.678 E(ELEC)=-16921.425 | | E(HARM)=0.000 E(CDIH)=16.153 E(NCS )=0.000 E(NOE )=29.611 | | 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 400 steps ----------------------- | E(kin)+E(total)=569.101 E(kin)=79.665 temperature=5.714 | | Etotal =536.554 grad(E)=0.801 E(BOND)=84.251 E(ANGL)=108.547 | | E(DIHE)=14.315 E(IMPR)=19.628 E(VDW )=349.846 E(ELEC)=725.788 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=6.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2585.741 E(kin)=6990.687 temperature=501.443 | | Etotal =-9576.428 grad(E)=35.467 E(BOND)=2668.630 E(ANGL)=2152.493 | | E(DIHE)=1455.038 E(IMPR)=221.494 E(VDW )=398.002 E(ELEC)=-16516.241 | | E(HARM)=0.000 E(CDIH)=15.920 E(NCS )=0.000 E(NOE )=28.236 | | 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)=-2539.043 E(kin)=6983.590 temperature=500.934 | | Etotal =-9522.633 grad(E)=35.890 E(BOND)=2641.710 E(ANGL)=2163.574 | | E(DIHE)=1464.006 E(IMPR)=214.109 E(VDW )=338.682 E(ELEC)=-16390.003 | | E(HARM)=0.000 E(CDIH)=18.177 E(NCS )=0.000 E(NOE )=27.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.129 E(kin)=60.529 temperature=4.342 | | Etotal =67.646 grad(E)=0.307 E(BOND)=65.725 E(ANGL)=55.914 | | E(DIHE)=8.551 E(IMPR)=9.372 E(VDW )=30.545 E(ELEC)=62.601 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=5.117 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-2994.559 E(kin)=6941.029 temperature=497.881 | | Etotal =-9935.588 grad(E)=35.457 E(BOND)=2604.200 E(ANGL)=2089.230 | | E(DIHE)=1480.938 E(IMPR)=199.142 E(VDW )=507.568 E(ELEC)=-16862.378 | | E(HARM)=0.000 E(CDIH)=16.378 E(NCS )=0.000 E(NOE )=29.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=560.378 E(kin)=79.214 temperature=5.682 | | Etotal =526.998 grad(E)=0.777 E(BOND)=83.459 E(ANGL)=107.292 | | E(DIHE)=15.037 E(IMPR)=19.499 E(VDW )=335.354 E(ELEC)=704.675 | | E(HARM)=0.000 E(CDIH)=5.136 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 586137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2573.896 E(kin)=6954.684 temperature=498.861 | | Etotal =-9528.579 grad(E)=35.544 E(BOND)=2725.309 E(ANGL)=2139.888 | | E(DIHE)=1477.088 E(IMPR)=201.845 E(VDW )=529.721 E(ELEC)=-16651.035 | | E(HARM)=0.000 E(CDIH)=13.950 E(NCS )=0.000 E(NOE )=34.654 | | 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)=-2579.686 E(kin)=6967.309 temperature=499.766 | | Etotal =-9546.995 grad(E)=35.798 E(BOND)=2647.684 E(ANGL)=2162.622 | | E(DIHE)=1470.171 E(IMPR)=209.925 E(VDW )=469.242 E(ELEC)=-16559.330 | | E(HARM)=0.000 E(CDIH)=14.767 E(NCS )=0.000 E(NOE )=37.924 | | 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)=15.797 E(kin)=52.653 temperature=3.777 | | Etotal =53.950 grad(E)=0.367 E(BOND)=77.206 E(ANGL)=35.162 | | E(DIHE)=6.906 E(IMPR)=5.222 E(VDW )=45.302 E(ELEC)=63.430 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=3.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-2953.072 E(kin)=6943.657 temperature=498.070 | | Etotal =-9896.729 grad(E)=35.491 E(BOND)=2608.548 E(ANGL)=2096.569 | | E(DIHE)=1479.861 E(IMPR)=200.221 E(VDW )=503.735 E(ELEC)=-16832.073 | | E(HARM)=0.000 E(CDIH)=16.217 E(NCS )=0.000 E(NOE )=30.193 | | 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 500 steps ----------------------- | E(kin)+E(total)=546.019 E(kin)=77.375 temperature=5.550 | | Etotal =513.650 grad(E)=0.753 E(BOND)=83.876 E(ANGL)=104.732 | | E(DIHE)=14.789 E(IMPR)=18.852 E(VDW )=318.674 E(ELEC)=674.965 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=6.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2507.047 E(kin)=6890.522 temperature=494.258 | | Etotal =-9397.569 grad(E)=36.066 E(BOND)=2740.922 E(ANGL)=2141.030 | | E(DIHE)=1479.971 E(IMPR)=220.879 E(VDW )=480.715 E(ELEC)=-16520.745 | | E(HARM)=0.000 E(CDIH)=26.784 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2563.145 E(kin)=6962.699 temperature=499.435 | | Etotal =-9525.843 grad(E)=35.747 E(BOND)=2623.428 E(ANGL)=2162.018 | | E(DIHE)=1471.292 E(IMPR)=217.442 E(VDW )=466.481 E(ELEC)=-16510.580 | | E(HARM)=0.000 E(CDIH)=15.602 E(NCS )=0.000 E(NOE )=28.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.490 E(kin)=39.429 temperature=2.828 | | Etotal =48.680 grad(E)=0.222 E(BOND)=62.145 E(ANGL)=26.551 | | E(DIHE)=8.260 E(IMPR)=9.888 E(VDW )=18.900 E(ELEC)=71.786 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=5.579 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-2917.624 E(kin)=6945.388 temperature=498.194 | | Etotal =-9863.012 grad(E)=35.515 E(BOND)=2609.901 E(ANGL)=2102.519 | | E(DIHE)=1479.082 E(IMPR)=201.786 E(VDW )=500.349 E(ELEC)=-16802.847 | | E(HARM)=0.000 E(CDIH)=16.161 E(NCS )=0.000 E(NOE )=30.036 | | 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 550 steps ----------------------- | E(kin)+E(total)=532.576 E(kin)=74.926 temperature=5.374 | | Etotal =501.433 grad(E)=0.725 E(BOND)=82.249 E(ANGL)=101.930 | | E(DIHE)=14.529 E(IMPR)=18.880 E(VDW )=304.086 E(ELEC)=650.517 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=6.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2513.314 E(kin)=6955.965 temperature=498.952 | | Etotal =-9469.278 grad(E)=35.782 E(BOND)=2702.531 E(ANGL)=2195.734 | | E(DIHE)=1465.840 E(IMPR)=202.834 E(VDW )=344.782 E(ELEC)=-16428.283 | | E(HARM)=0.000 E(CDIH)=22.032 E(NCS )=0.000 E(NOE )=25.252 | | 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)=-2494.231 E(kin)=6972.861 temperature=500.164 | | Etotal =-9467.092 grad(E)=35.847 E(BOND)=2630.745 E(ANGL)=2157.400 | | E(DIHE)=1482.484 E(IMPR)=214.557 E(VDW )=407.944 E(ELEC)=-16409.459 | | E(HARM)=0.000 E(CDIH)=19.127 E(NCS )=0.000 E(NOE )=30.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.169 E(kin)=41.281 temperature=2.961 | | Etotal =42.440 grad(E)=0.249 E(BOND)=65.959 E(ANGL)=25.487 | | E(DIHE)=10.194 E(IMPR)=9.426 E(VDW )=50.905 E(ELEC)=77.861 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=3.393 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-2882.341 E(kin)=6947.678 temperature=498.358 | | Etotal =-9830.019 grad(E)=35.542 E(BOND)=2611.638 E(ANGL)=2107.093 | | E(DIHE)=1479.366 E(IMPR)=202.850 E(VDW )=492.648 E(ELEC)=-16770.064 | | E(HARM)=0.000 E(CDIH)=16.408 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 600 steps ----------------------- | E(kin)+E(total)=523.179 E(kin)=73.114 temperature=5.245 | | Etotal =492.551 grad(E)=0.704 E(BOND)=81.222 E(ANGL)=99.036 | | E(DIHE)=14.249 E(IMPR)=18.618 E(VDW )=292.628 E(ELEC)=632.641 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=6.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2506.733 E(kin)=7029.286 temperature=504.212 | | Etotal =-9536.019 grad(E)=35.639 E(BOND)=2729.123 E(ANGL)=2123.223 | | E(DIHE)=1457.409 E(IMPR)=209.188 E(VDW )=423.542 E(ELEC)=-16514.956 | | E(HARM)=0.000 E(CDIH)=13.674 E(NCS )=0.000 E(NOE )=22.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2495.052 E(kin)=6972.101 temperature=500.110 | | Etotal =-9467.153 grad(E)=35.833 E(BOND)=2647.442 E(ANGL)=2143.100 | | E(DIHE)=1455.595 E(IMPR)=217.768 E(VDW )=441.979 E(ELEC)=-16426.895 | | E(HARM)=0.000 E(CDIH)=19.240 E(NCS )=0.000 E(NOE )=34.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.311 E(kin)=42.886 temperature=3.076 | | Etotal =45.129 grad(E)=0.275 E(BOND)=54.851 E(ANGL)=30.848 | | E(DIHE)=7.543 E(IMPR)=10.934 E(VDW )=49.769 E(ELEC)=57.035 | | E(HARM)=0.000 E(CDIH)=5.454 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-2852.550 E(kin)=6949.556 temperature=498.493 | | Etotal =-9802.106 grad(E)=35.565 E(BOND)=2614.392 E(ANGL)=2109.862 | | E(DIHE)=1477.537 E(IMPR)=203.998 E(VDW )=488.751 E(ELEC)=-16743.667 | | E(HARM)=0.000 E(CDIH)=16.626 E(NCS )=0.000 E(NOE )=30.394 | | 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 650 steps ----------------------- | E(kin)+E(total)=513.161 E(kin)=71.543 temperature=5.132 | | Etotal =483.167 grad(E)=0.685 E(BOND)=80.075 E(ANGL)=96.015 | | E(DIHE)=15.229 E(IMPR)=18.573 E(VDW )=281.810 E(ELEC)=614.865 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=6.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2444.730 E(kin)=7057.522 temperature=506.237 | | Etotal =-9502.251 grad(E)=35.667 E(BOND)=2668.756 E(ANGL)=2165.934 | | E(DIHE)=1472.776 E(IMPR)=215.138 E(VDW )=387.699 E(ELEC)=-16452.662 | | E(HARM)=0.000 E(CDIH)=14.274 E(NCS )=0.000 E(NOE )=25.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2489.037 E(kin)=6963.123 temperature=499.466 | | Etotal =-9452.161 grad(E)=35.814 E(BOND)=2645.729 E(ANGL)=2161.927 | | E(DIHE)=1472.646 E(IMPR)=217.788 E(VDW )=414.904 E(ELEC)=-16411.656 | | E(HARM)=0.000 E(CDIH)=18.629 E(NCS )=0.000 E(NOE )=27.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.705 E(kin)=40.227 temperature=2.886 | | Etotal =50.980 grad(E)=0.205 E(BOND)=64.862 E(ANGL)=30.020 | | E(DIHE)=12.353 E(IMPR)=5.314 E(VDW )=24.935 E(ELEC)=52.395 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=4.876 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-2826.585 E(kin)=6950.525 temperature=498.562 | | Etotal =-9777.110 grad(E)=35.583 E(BOND)=2616.631 E(ANGL)=2113.581 | | E(DIHE)=1477.188 E(IMPR)=204.983 E(VDW )=483.476 E(ELEC)=-16719.952 | | E(HARM)=0.000 E(CDIH)=16.769 E(NCS )=0.000 E(NOE )=30.214 | | 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 700 steps ----------------------- | E(kin)+E(total)=503.369 E(kin)=69.861 temperature=5.011 | | Etotal =474.429 grad(E)=0.665 E(BOND)=79.496 E(ANGL)=93.833 | | E(DIHE)=15.094 E(IMPR)=18.302 E(VDW )=272.305 E(ELEC)=598.801 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=6.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2610.605 E(kin)=6941.028 temperature=497.881 | | Etotal =-9551.632 grad(E)=35.560 E(BOND)=2661.726 E(ANGL)=2115.838 | | E(DIHE)=1463.827 E(IMPR)=220.016 E(VDW )=422.631 E(ELEC)=-16472.874 | | E(HARM)=0.000 E(CDIH)=11.975 E(NCS )=0.000 E(NOE )=25.230 | | 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)=-2530.106 E(kin)=6988.658 temperature=501.297 | | Etotal =-9518.763 grad(E)=35.747 E(BOND)=2623.307 E(ANGL)=2154.888 | | E(DIHE)=1453.287 E(IMPR)=226.111 E(VDW )=406.061 E(ELEC)=-16426.692 | | E(HARM)=0.000 E(CDIH)=16.208 E(NCS )=0.000 E(NOE )=28.066 | | 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)=35.745 E(kin)=42.102 temperature=3.020 | | Etotal =51.955 grad(E)=0.176 E(BOND)=56.164 E(ANGL)=26.516 | | E(DIHE)=7.131 E(IMPR)=8.278 E(VDW )=14.284 E(ELEC)=43.662 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=5.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-2806.819 E(kin)=6953.068 temperature=498.745 | | Etotal =-9759.887 grad(E)=35.594 E(BOND)=2617.076 E(ANGL)=2116.335 | | E(DIHE)=1475.594 E(IMPR)=206.391 E(VDW )=478.315 E(ELEC)=-16700.401 | | E(HARM)=0.000 E(CDIH)=16.732 E(NCS )=0.000 E(NOE )=30.071 | | 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 750 steps ----------------------- | E(kin)+E(total)=491.979 E(kin)=69.020 temperature=4.951 | | Etotal =463.045 grad(E)=0.646 E(BOND)=78.175 E(ANGL)=91.491 | | E(DIHE)=15.861 E(IMPR)=18.573 E(VDW )=263.806 E(ELEC)=583.212 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=6.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2437.967 E(kin)=6949.071 temperature=498.458 | | Etotal =-9387.037 grad(E)=35.886 E(BOND)=2739.409 E(ANGL)=2143.657 | | E(DIHE)=1471.210 E(IMPR)=222.781 E(VDW )=293.370 E(ELEC)=-16294.885 | | E(HARM)=0.000 E(CDIH)=18.503 E(NCS )=0.000 E(NOE )=18.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2511.424 E(kin)=6948.386 temperature=498.409 | | Etotal =-9459.809 grad(E)=35.811 E(BOND)=2630.255 E(ANGL)=2143.365 | | E(DIHE)=1461.819 E(IMPR)=222.078 E(VDW )=324.312 E(ELEC)=-16283.425 | | E(HARM)=0.000 E(CDIH)=15.704 E(NCS )=0.000 E(NOE )=26.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.574 E(kin)=54.129 temperature=3.883 | | Etotal =63.415 grad(E)=0.291 E(BOND)=63.071 E(ANGL)=29.257 | | E(DIHE)=8.058 E(IMPR)=7.875 E(VDW )=42.144 E(ELEC)=74.316 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=5.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2788.357 E(kin)=6952.775 temperature=498.724 | | Etotal =-9741.132 grad(E)=35.607 E(BOND)=2617.899 E(ANGL)=2118.024 | | E(DIHE)=1474.733 E(IMPR)=207.372 E(VDW )=468.690 E(ELEC)=-16674.340 | | E(HARM)=0.000 E(CDIH)=16.667 E(NCS )=0.000 E(NOE )=29.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=481.811 E(kin)=68.194 temperature=4.892 | | Etotal =454.464 grad(E)=0.632 E(BOND)=77.383 E(ANGL)=89.128 | | E(DIHE)=15.844 E(IMPR)=18.485 E(VDW )=258.349 E(ELEC)=573.943 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=6.598 | | 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 584396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2561.999 E(kin)=6979.038 temperature=500.607 | | Etotal =-9541.037 grad(E)=35.748 E(BOND)=2680.579 E(ANGL)=2104.180 | | E(DIHE)=1444.820 E(IMPR)=214.801 E(VDW )=404.815 E(ELEC)=-16448.798 | | E(HARM)=0.000 E(CDIH)=15.986 E(NCS )=0.000 E(NOE )=42.580 | | 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)=-2478.277 E(kin)=6988.241 temperature=501.268 | | Etotal =-9466.518 grad(E)=35.857 E(BOND)=2630.393 E(ANGL)=2132.132 | | E(DIHE)=1453.899 E(IMPR)=210.611 E(VDW )=376.640 E(ELEC)=-16318.036 | | E(HARM)=0.000 E(CDIH)=18.233 E(NCS )=0.000 E(NOE )=29.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.203 E(kin)=51.370 temperature=3.685 | | Etotal =63.096 grad(E)=0.235 E(BOND)=60.992 E(ANGL)=38.326 | | E(DIHE)=6.674 E(IMPR)=4.913 E(VDW )=38.471 E(ELEC)=71.525 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=5.548 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-2770.117 E(kin)=6954.861 temperature=498.873 | | Etotal =-9724.978 grad(E)=35.622 E(BOND)=2618.634 E(ANGL)=2118.854 | | E(DIHE)=1473.508 E(IMPR)=207.562 E(VDW )=463.275 E(ELEC)=-16653.381 | | E(HARM)=0.000 E(CDIH)=16.760 E(NCS )=0.000 E(NOE )=29.809 | | 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 850 steps ----------------------- | E(kin)+E(total)=473.171 E(kin)=67.837 temperature=4.866 | | Etotal =445.867 grad(E)=0.618 E(BOND)=76.573 E(ANGL)=87.028 | | E(DIHE)=16.215 E(IMPR)=17.989 E(VDW )=251.743 E(ELEC)=563.350 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=6.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2388.724 E(kin)=6971.962 temperature=500.100 | | Etotal =-9360.686 grad(E)=35.961 E(BOND)=2662.333 E(ANGL)=2160.252 | | E(DIHE)=1450.401 E(IMPR)=217.628 E(VDW )=409.473 E(ELEC)=-16312.438 | | E(HARM)=0.000 E(CDIH)=26.983 E(NCS )=0.000 E(NOE )=24.681 | | 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)=-2453.153 E(kin)=6948.951 temperature=498.449 | | Etotal =-9402.104 grad(E)=35.905 E(BOND)=2636.536 E(ANGL)=2174.595 | | E(DIHE)=1456.306 E(IMPR)=220.008 E(VDW )=422.390 E(ELEC)=-16359.875 | | E(HARM)=0.000 E(CDIH)=17.077 E(NCS )=0.000 E(NOE )=30.858 | | 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)=53.614 E(kin)=51.814 temperature=3.717 | | Etotal =63.886 grad(E)=0.288 E(BOND)=58.152 E(ANGL)=31.674 | | E(DIHE)=10.597 E(IMPR)=6.630 E(VDW )=21.832 E(ELEC)=39.274 | | E(HARM)=0.000 E(CDIH)=4.004 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 900 steps ----------------------------- | E(kin)+E(total)=-2752.508 E(kin)=6954.533 temperature=498.850 | | Etotal =-9707.041 grad(E)=35.638 E(BOND)=2619.629 E(ANGL)=2121.951 | | E(DIHE)=1472.552 E(IMPR)=208.254 E(VDW )=461.004 E(ELEC)=-16637.075 | | E(HARM)=0.000 E(CDIH)=16.777 E(NCS )=0.000 E(NOE )=29.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=465.707 E(kin)=67.061 temperature=4.810 | | Etotal =439.829 grad(E)=0.608 E(BOND)=75.778 E(ANGL)=85.860 | | E(DIHE)=16.434 E(IMPR)=17.782 E(VDW )=244.883 E(ELEC)=551.668 | | E(HARM)=0.000 E(CDIH)=5.109 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 587480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2483.626 E(kin)=6909.677 temperature=495.632 | | Etotal =-9393.303 grad(E)=36.145 E(BOND)=2628.155 E(ANGL)=2162.288 | | E(DIHE)=1450.854 E(IMPR)=224.414 E(VDW )=314.213 E(ELEC)=-16218.629 | | E(HARM)=0.000 E(CDIH)=19.125 E(NCS )=0.000 E(NOE )=26.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2435.392 E(kin)=6982.376 temperature=500.847 | | Etotal =-9417.768 grad(E)=35.896 E(BOND)=2631.044 E(ANGL)=2158.441 | | E(DIHE)=1452.254 E(IMPR)=216.112 E(VDW )=346.377 E(ELEC)=-16264.007 | | E(HARM)=0.000 E(CDIH)=18.664 E(NCS )=0.000 E(NOE )=23.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.536 E(kin)=50.600 temperature=3.630 | | Etotal =61.599 grad(E)=0.244 E(BOND)=57.626 E(ANGL)=41.888 | | E(DIHE)=5.946 E(IMPR)=4.384 E(VDW )=29.446 E(ELEC)=45.301 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=3.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2735.818 E(kin)=6955.998 temperature=498.955 | | Etotal =-9691.816 grad(E)=35.651 E(BOND)=2620.230 E(ANGL)=2123.872 | | E(DIHE)=1471.484 E(IMPR)=208.667 E(VDW )=454.971 E(ELEC)=-16617.440 | | E(HARM)=0.000 E(CDIH)=16.876 E(NCS )=0.000 E(NOE )=29.524 | | 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 950 steps ----------------------- | E(kin)+E(total)=458.888 E(kin)=66.587 temperature=4.776 | | Etotal =433.175 grad(E)=0.597 E(BOND)=74.976 E(ANGL)=84.514 | | E(DIHE)=16.681 E(IMPR)=17.425 E(VDW )=239.817 E(ELEC)=543.477 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=6.505 | | 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 589271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2574.407 E(kin)=6899.145 temperature=494.877 | | Etotal =-9473.552 grad(E)=35.735 E(BOND)=2577.305 E(ANGL)=2194.450 | | E(DIHE)=1442.217 E(IMPR)=212.859 E(VDW )=397.425 E(ELEC)=-16332.634 | | E(HARM)=0.000 E(CDIH)=11.918 E(NCS )=0.000 E(NOE )=22.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2560.014 E(kin)=6980.505 temperature=500.713 | | Etotal =-9540.519 grad(E)=35.651 E(BOND)=2613.869 E(ANGL)=2142.220 | | E(DIHE)=1444.365 E(IMPR)=211.790 E(VDW )=385.895 E(ELEC)=-16387.272 | | E(HARM)=0.000 E(CDIH)=17.875 E(NCS )=0.000 E(NOE )=30.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.028 E(kin)=48.339 temperature=3.467 | | Etotal =64.245 grad(E)=0.232 E(BOND)=63.369 E(ANGL)=29.238 | | E(DIHE)=5.937 E(IMPR)=6.974 E(VDW )=53.040 E(ELEC)=97.250 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=4.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2727.027 E(kin)=6957.224 temperature=499.043 | | Etotal =-9684.251 grad(E)=35.651 E(BOND)=2619.912 E(ANGL)=2124.789 | | E(DIHE)=1470.128 E(IMPR)=208.824 E(VDW )=451.517 E(ELEC)=-16605.931 | | E(HARM)=0.000 E(CDIH)=16.926 E(NCS )=0.000 E(NOE )=29.585 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=449.081 E(kin)=66.011 temperature=4.735 | | Etotal =423.736 grad(E)=0.584 E(BOND)=74.452 E(ANGL)=82.730 | | E(DIHE)=17.351 E(IMPR)=17.069 E(VDW )=234.530 E(ELEC)=532.530 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=6.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2463.471 E(kin)=6919.060 temperature=496.305 | | Etotal =-9382.531 grad(E)=35.944 E(BOND)=2588.842 E(ANGL)=2165.539 | | E(DIHE)=1460.523 E(IMPR)=207.444 E(VDW )=432.402 E(ELEC)=-16279.816 | | E(HARM)=0.000 E(CDIH)=14.654 E(NCS )=0.000 E(NOE )=27.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2520.203 E(kin)=6957.330 temperature=499.050 | | Etotal =-9477.533 grad(E)=35.723 E(BOND)=2618.797 E(ANGL)=2135.027 | | E(DIHE)=1462.187 E(IMPR)=207.832 E(VDW )=364.326 E(ELEC)=-16306.489 | | E(HARM)=0.000 E(CDIH)=14.371 E(NCS )=0.000 E(NOE )=26.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.537 E(kin)=44.313 temperature=3.179 | | Etotal =60.982 grad(E)=0.188 E(BOND)=62.555 E(ANGL)=34.081 | | E(DIHE)=8.904 E(IMPR)=6.203 E(VDW )=39.904 E(ELEC)=51.395 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=3.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2717.179 E(kin)=6957.229 temperature=499.043 | | Etotal =-9674.407 grad(E)=35.655 E(BOND)=2619.859 E(ANGL)=2125.277 | | E(DIHE)=1469.750 E(IMPR)=208.776 E(VDW )=447.365 E(ELEC)=-16591.672 | | E(HARM)=0.000 E(CDIH)=16.805 E(NCS )=0.000 E(NOE )=29.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=440.569 E(kin)=65.142 temperature=4.673 | | Etotal =416.073 grad(E)=0.572 E(BOND)=73.929 E(ANGL)=81.107 | | E(DIHE)=17.128 E(IMPR)=16.714 E(VDW )=229.794 E(ELEC)=523.714 | | E(HARM)=0.000 E(CDIH)=5.121 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 | ------------------------------------------------------------------------------- NBONDS: found 593032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2507.315 E(kin)=7010.545 temperature=502.867 | | Etotal =-9517.861 grad(E)=35.650 E(BOND)=2528.208 E(ANGL)=2122.007 | | E(DIHE)=1465.880 E(IMPR)=220.087 E(VDW )=375.401 E(ELEC)=-16277.450 | | E(HARM)=0.000 E(CDIH)=18.396 E(NCS )=0.000 E(NOE )=29.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2473.392 E(kin)=6977.546 temperature=500.500 | | Etotal =-9450.938 grad(E)=35.833 E(BOND)=2628.852 E(ANGL)=2122.729 | | E(DIHE)=1462.676 E(IMPR)=212.363 E(VDW )=433.842 E(ELEC)=-16358.968 | | E(HARM)=0.000 E(CDIH)=15.620 E(NCS )=0.000 E(NOE )=31.947 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.437 E(kin)=49.904 temperature=3.580 | | Etotal =57.724 grad(E)=0.283 E(BOND)=53.355 E(ANGL)=35.763 | | E(DIHE)=7.546 E(IMPR)=8.513 E(VDW )=26.921 E(ELEC)=42.896 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=5.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2706.097 E(kin)=6958.152 temperature=499.109 | | Etotal =-9664.250 grad(E)=35.663 E(BOND)=2620.267 E(ANGL)=2125.161 | | E(DIHE)=1469.428 E(IMPR)=208.939 E(VDW )=446.750 E(ELEC)=-16581.095 | | E(HARM)=0.000 E(CDIH)=16.751 E(NCS )=0.000 E(NOE )=29.548 | | 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 1100 steps ----------------------- | E(kin)+E(total)=433.479 E(kin)=64.666 temperature=4.639 | | Etotal =409.348 grad(E)=0.563 E(BOND)=73.143 E(ANGL)=79.610 | | E(DIHE)=16.875 E(IMPR)=16.447 E(VDW )=224.602 E(ELEC)=514.045 | | E(HARM)=0.000 E(CDIH)=5.071 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 | ------------------------------------------------------------------------------- NBONDS: found 593895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2468.779 E(kin)=7067.934 temperature=506.984 | | Etotal =-9536.713 grad(E)=35.460 E(BOND)=2525.451 E(ANGL)=2117.063 | | E(DIHE)=1447.307 E(IMPR)=198.650 E(VDW )=341.975 E(ELEC)=-16213.830 | | E(HARM)=0.000 E(CDIH)=16.228 E(NCS )=0.000 E(NOE )=30.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2499.669 E(kin)=6967.606 temperature=499.787 | | Etotal =-9467.275 grad(E)=35.844 E(BOND)=2623.851 E(ANGL)=2122.871 | | E(DIHE)=1467.191 E(IMPR)=208.547 E(VDW )=343.927 E(ELEC)=-16282.054 | | E(HARM)=0.000 E(CDIH)=15.779 E(NCS )=0.000 E(NOE )=32.612 | | 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)=39.280 E(kin)=55.182 temperature=3.958 | | Etotal =64.902 grad(E)=0.331 E(BOND)=64.525 E(ANGL)=36.964 | | E(DIHE)=16.281 E(IMPR)=5.955 E(VDW )=22.224 E(ELEC)=59.045 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=4.959 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-2697.122 E(kin)=6958.563 temperature=499.139 | | Etotal =-9655.685 grad(E)=35.671 E(BOND)=2620.423 E(ANGL)=2125.061 | | E(DIHE)=1469.331 E(IMPR)=208.922 E(VDW )=442.280 E(ELEC)=-16568.093 | | E(HARM)=0.000 E(CDIH)=16.709 E(NCS )=0.000 E(NOE )=29.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=426.115 E(kin)=64.312 temperature=4.613 | | Etotal =402.588 grad(E)=0.557 E(BOND)=72.794 E(ANGL)=78.242 | | E(DIHE)=16.856 E(IMPR)=16.134 E(VDW )=220.712 E(ELEC)=506.581 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=6.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2490.545 E(kin)=7056.154 temperature=506.139 | | Etotal =-9546.699 grad(E)=35.404 E(BOND)=2523.145 E(ANGL)=2095.113 | | E(DIHE)=1458.901 E(IMPR)=223.207 E(VDW )=385.874 E(ELEC)=-16278.972 | | E(HARM)=0.000 E(CDIH)=17.900 E(NCS )=0.000 E(NOE )=28.133 | | 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)=-2551.237 E(kin)=6972.881 temperature=500.166 | | Etotal =-9524.118 grad(E)=35.753 E(BOND)=2608.431 E(ANGL)=2089.909 | | E(DIHE)=1465.294 E(IMPR)=204.133 E(VDW )=355.902 E(ELEC)=-16297.891 | | E(HARM)=0.000 E(CDIH)=18.042 E(NCS )=0.000 E(NOE )=32.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.357 E(kin)=66.231 temperature=4.751 | | Etotal =79.494 grad(E)=0.450 E(BOND)=63.125 E(ANGL)=52.597 | | E(DIHE)=13.576 E(IMPR)=10.516 E(VDW )=56.333 E(ELEC)=47.270 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=4.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2691.044 E(kin)=6959.160 temperature=499.182 | | Etotal =-9650.204 grad(E)=35.674 E(BOND)=2619.923 E(ANGL)=2123.597 | | E(DIHE)=1469.163 E(IMPR)=208.723 E(VDW )=438.681 E(ELEC)=-16556.835 | | E(HARM)=0.000 E(CDIH)=16.764 E(NCS )=0.000 E(NOE )=29.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=418.292 E(kin)=64.457 temperature=4.623 | | Etotal =395.321 grad(E)=0.553 E(BOND)=72.456 E(ANGL)=77.662 | | E(DIHE)=16.752 E(IMPR)=15.968 E(VDW )=217.058 E(ELEC)=498.939 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=6.240 | | 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 596040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2598.817 E(kin)=7116.148 temperature=510.442 | | Etotal =-9714.964 grad(E)=34.911 E(BOND)=2452.937 E(ANGL)=2112.851 | | E(DIHE)=1462.394 E(IMPR)=188.626 E(VDW )=445.363 E(ELEC)=-16422.152 | | E(HARM)=0.000 E(CDIH)=16.297 E(NCS )=0.000 E(NOE )=28.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2596.574 E(kin)=6984.215 temperature=500.979 | | Etotal =-9580.789 grad(E)=35.682 E(BOND)=2606.242 E(ANGL)=2105.466 | | E(DIHE)=1459.154 E(IMPR)=210.183 E(VDW )=406.229 E(ELEC)=-16419.545 | | E(HARM)=0.000 E(CDIH)=20.006 E(NCS )=0.000 E(NOE )=31.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.551 E(kin)=46.098 temperature=3.307 | | Etotal =45.517 grad(E)=0.341 E(BOND)=56.190 E(ANGL)=45.140 | | E(DIHE)=8.979 E(IMPR)=8.787 E(VDW )=29.838 E(ELEC)=55.344 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=4.680 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2687.265 E(kin)=6960.162 temperature=499.253 | | Etotal =-9647.427 grad(E)=35.674 E(BOND)=2619.376 E(ANGL)=2122.871 | | E(DIHE)=1468.762 E(IMPR)=208.781 E(VDW )=437.383 E(ELEC)=-16551.343 | | E(HARM)=0.000 E(CDIH)=16.894 E(NCS )=0.000 E(NOE )=29.849 | | 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 1250 steps ----------------------- | E(kin)+E(total)=410.320 E(kin)=64.012 temperature=4.592 | | Etotal =387.679 grad(E)=0.546 E(BOND)=71.926 E(ANGL)=76.709 | | E(DIHE)=16.627 E(IMPR)=15.746 E(VDW )=212.852 E(ELEC)=489.723 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=6.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2491.089 E(kin)=6944.492 temperature=498.129 | | Etotal =-9435.581 grad(E)=35.628 E(BOND)=2547.528 E(ANGL)=2123.314 | | E(DIHE)=1450.025 E(IMPR)=193.730 E(VDW )=464.051 E(ELEC)=-16279.166 | | E(HARM)=0.000 E(CDIH)=25.160 E(NCS )=0.000 E(NOE )=39.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2596.987 E(kin)=6954.668 temperature=498.859 | | Etotal =-9551.656 grad(E)=35.675 E(BOND)=2616.319 E(ANGL)=2086.043 | | E(DIHE)=1453.204 E(IMPR)=198.001 E(VDW )=443.457 E(ELEC)=-16394.730 | | E(HARM)=0.000 E(CDIH)=16.076 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 50 steps ----------------------- | E(kin)+E(total)=48.061 E(kin)=50.734 temperature=3.639 | | Etotal =80.006 grad(E)=0.388 E(BOND)=67.612 E(ANGL)=36.548 | | E(DIHE)=7.465 E(IMPR)=6.173 E(VDW )=25.924 E(ELEC)=69.676 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=7.655 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2683.793 E(kin)=6959.951 temperature=499.238 | | Etotal =-9643.743 grad(E)=35.674 E(BOND)=2619.259 E(ANGL)=2121.455 | | E(DIHE)=1468.164 E(IMPR)=208.367 E(VDW )=437.616 E(ELEC)=-16545.319 | | E(HARM)=0.000 E(CDIH)=16.862 E(NCS )=0.000 E(NOE )=29.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=402.837 E(kin)=63.562 temperature=4.559 | | Etotal =380.920 grad(E)=0.541 E(BOND)=71.767 E(ANGL)=75.891 | | E(DIHE)=16.641 E(IMPR)=15.626 E(VDW )=208.783 E(ELEC)=481.350 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=6.257 | | 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 598494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2383.217 E(kin)=7000.254 temperature=502.129 | | Etotal =-9383.471 grad(E)=35.641 E(BOND)=2584.460 E(ANGL)=2147.225 | | E(DIHE)=1454.963 E(IMPR)=209.659 E(VDW )=261.437 E(ELEC)=-16088.570 | | E(HARM)=0.000 E(CDIH)=17.029 E(NCS )=0.000 E(NOE )=30.326 | | 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)=-2389.867 E(kin)=6958.706 temperature=499.149 | | Etotal =-9348.574 grad(E)=35.910 E(BOND)=2637.344 E(ANGL)=2118.917 | | E(DIHE)=1446.517 E(IMPR)=202.374 E(VDW )=348.949 E(ELEC)=-16153.348 | | E(HARM)=0.000 E(CDIH)=18.201 E(NCS )=0.000 E(NOE )=32.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.590 E(kin)=48.727 temperature=3.495 | | Etotal =49.500 grad(E)=0.387 E(BOND)=46.635 E(ANGL)=42.719 | | E(DIHE)=7.223 E(IMPR)=8.500 E(VDW )=71.670 E(ELEC)=85.530 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=4.311 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2672.907 E(kin)=6959.905 temperature=499.235 | | Etotal =-9632.811 grad(E)=35.683 E(BOND)=2619.928 E(ANGL)=2121.361 | | E(DIHE)=1467.362 E(IMPR)=208.145 E(VDW )=434.332 E(ELEC)=-16530.802 | | E(HARM)=0.000 E(CDIH)=16.912 E(NCS )=0.000 E(NOE )=29.950 | | 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 1350 steps ----------------------- | E(kin)+E(total)=399.237 E(kin)=63.075 temperature=4.524 | | Etotal =378.053 grad(E)=0.538 E(BOND)=71.077 E(ANGL)=74.927 | | E(DIHE)=16.891 E(IMPR)=15.462 E(VDW )=206.026 E(ELEC)=478.401 | | E(HARM)=0.000 E(CDIH)=4.961 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 | ------------------------------------------------------------------------------- NBONDS: found 598936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2372.705 E(kin)=6991.145 temperature=501.476 | | Etotal =-9363.850 grad(E)=35.965 E(BOND)=2609.746 E(ANGL)=2102.217 | | E(DIHE)=1480.922 E(IMPR)=211.183 E(VDW )=340.266 E(ELEC)=-16157.199 | | E(HARM)=0.000 E(CDIH)=18.205 E(NCS )=0.000 E(NOE )=30.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2351.545 E(kin)=6971.086 temperature=500.037 | | Etotal =-9322.631 grad(E)=35.986 E(BOND)=2639.732 E(ANGL)=2128.218 | | E(DIHE)=1465.602 E(IMPR)=200.448 E(VDW )=305.432 E(ELEC)=-16109.276 | | E(HARM)=0.000 E(CDIH)=16.194 E(NCS )=0.000 E(NOE )=31.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.183 E(kin)=51.214 temperature=3.674 | | Etotal =54.975 grad(E)=0.403 E(BOND)=60.962 E(ANGL)=40.699 | | E(DIHE)=10.102 E(IMPR)=5.515 E(VDW )=17.651 E(ELEC)=49.803 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=4.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2661.429 E(kin)=6960.304 temperature=499.264 | | Etotal =-9621.733 grad(E)=35.694 E(BOND)=2620.636 E(ANGL)=2121.606 | | E(DIHE)=1467.299 E(IMPR)=207.870 E(VDW )=429.729 E(ELEC)=-16515.747 | | E(HARM)=0.000 E(CDIH)=16.886 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 1400 steps ----------------------- | E(kin)+E(total)=396.573 E(kin)=62.724 temperature=4.499 | | Etotal =375.821 grad(E)=0.536 E(BOND)=70.837 E(ANGL)=73.988 | | E(DIHE)=16.700 E(IMPR)=15.286 E(VDW )=203.750 E(ELEC)=476.342 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=6.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2454.404 E(kin)=6989.432 temperature=501.353 | | Etotal =-9443.836 grad(E)=35.875 E(BOND)=2620.609 E(ANGL)=2168.444 | | E(DIHE)=1434.654 E(IMPR)=229.546 E(VDW )=370.179 E(ELEC)=-16305.852 | | E(HARM)=0.000 E(CDIH)=15.773 E(NCS )=0.000 E(NOE )=22.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2396.864 E(kin)=6980.084 temperature=500.682 | | Etotal =-9376.948 grad(E)=35.933 E(BOND)=2631.736 E(ANGL)=2115.457 | | E(DIHE)=1467.510 E(IMPR)=218.226 E(VDW )=355.607 E(ELEC)=-16207.808 | | E(HARM)=0.000 E(CDIH)=16.393 E(NCS )=0.000 E(NOE )=25.931 | | 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)=18.175 E(kin)=41.486 temperature=2.976 | | Etotal =49.008 grad(E)=0.328 E(BOND)=64.526 E(ANGL)=34.630 | | E(DIHE)=11.365 E(IMPR)=10.217 E(VDW )=38.392 E(ELEC)=63.744 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=2.978 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2652.306 E(kin)=6960.986 temperature=499.313 | | Etotal =-9613.292 grad(E)=35.702 E(BOND)=2621.018 E(ANGL)=2121.394 | | E(DIHE)=1467.307 E(IMPR)=208.227 E(VDW )=427.173 E(ELEC)=-16505.129 | | E(HARM)=0.000 E(CDIH)=16.869 E(NCS )=0.000 E(NOE )=29.849 | | 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 1450 steps ----------------------- | E(kin)+E(total)=392.669 E(kin)=62.218 temperature=4.463 | | Etotal =372.087 grad(E)=0.532 E(BOND)=70.657 E(ANGL)=72.994 | | E(DIHE)=16.544 E(IMPR)=15.257 E(VDW )=200.789 E(ELEC)=471.566 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=6.122 | | 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 600369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2576.205 E(kin)=6933.687 temperature=497.354 | | Etotal =-9509.892 grad(E)=36.144 E(BOND)=2668.306 E(ANGL)=2163.587 | | E(DIHE)=1456.819 E(IMPR)=212.838 E(VDW )=435.793 E(ELEC)=-16493.880 | | E(HARM)=0.000 E(CDIH)=14.059 E(NCS )=0.000 E(NOE )=32.585 | | 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)=-2478.307 E(kin)=6985.615 temperature=501.079 | | Etotal =-9463.922 grad(E)=35.757 E(BOND)=2617.896 E(ANGL)=2138.280 | | E(DIHE)=1450.307 E(IMPR)=225.530 E(VDW )=424.496 E(ELEC)=-16367.788 | | E(HARM)=0.000 E(CDIH)=16.917 E(NCS )=0.000 E(NOE )=30.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.572 E(kin)=58.273 temperature=4.180 | | Etotal =76.102 grad(E)=0.368 E(BOND)=66.494 E(ANGL)=36.953 | | E(DIHE)=11.076 E(IMPR)=5.144 E(VDW )=28.309 E(ELEC)=56.141 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=2.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2646.506 E(kin)=6961.807 temperature=499.371 | | Etotal =-9608.313 grad(E)=35.704 E(BOND)=2620.914 E(ANGL)=2121.957 | | E(DIHE)=1466.740 E(IMPR)=208.804 E(VDW )=427.084 E(ELEC)=-16500.551 | | E(HARM)=0.000 E(CDIH)=16.871 E(NCS )=0.000 E(NOE )=29.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=387.405 E(kin)=62.248 temperature=4.465 | | Etotal =367.077 grad(E)=0.528 E(BOND)=70.525 E(ANGL)=72.147 | | E(DIHE)=16.673 E(IMPR)=15.348 E(VDW )=197.483 E(ELEC)=464.408 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=6.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2538.626 E(kin)=6896.553 temperature=494.691 | | Etotal =-9435.179 grad(E)=36.005 E(BOND)=2687.938 E(ANGL)=2139.321 | | E(DIHE)=1443.491 E(IMPR)=208.850 E(VDW )=357.993 E(ELEC)=-16315.056 | | E(HARM)=0.000 E(CDIH)=13.559 E(NCS )=0.000 E(NOE )=28.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2573.584 E(kin)=6965.676 temperature=499.649 | | Etotal =-9539.260 grad(E)=35.569 E(BOND)=2595.798 E(ANGL)=2109.511 | | E(DIHE)=1466.311 E(IMPR)=217.368 E(VDW )=368.183 E(ELEC)=-16339.942 | | E(HARM)=0.000 E(CDIH)=15.068 E(NCS )=0.000 E(NOE )=28.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.544 E(kin)=54.880 temperature=3.937 | | Etotal =63.941 grad(E)=0.446 E(BOND)=73.332 E(ANGL)=45.976 | | E(DIHE)=8.037 E(IMPR)=6.820 E(VDW )=49.558 E(ELEC)=107.598 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=5.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2644.154 E(kin)=6961.932 temperature=499.380 | | Etotal =-9606.086 grad(E)=35.700 E(BOND)=2620.104 E(ANGL)=2121.555 | | E(DIHE)=1466.726 E(IMPR)=209.080 E(VDW )=425.184 E(ELEC)=-16495.370 | | E(HARM)=0.000 E(CDIH)=16.813 E(NCS )=0.000 E(NOE )=29.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=381.362 E(kin)=62.027 temperature=4.449 | | Etotal =361.496 grad(E)=0.526 E(BOND)=70.756 E(ANGL)=71.487 | | E(DIHE)=16.466 E(IMPR)=15.223 E(VDW )=194.753 E(ELEC)=458.144 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=6.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2599.514 E(kin)=6995.413 temperature=501.782 | | Etotal =-9594.927 grad(E)=35.766 E(BOND)=2668.493 E(ANGL)=2137.884 | | E(DIHE)=1453.764 E(IMPR)=204.186 E(VDW )=239.008 E(ELEC)=-16347.759 | | E(HARM)=0.000 E(CDIH)=23.508 E(NCS )=0.000 E(NOE )=25.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2543.056 E(kin)=6979.658 temperature=500.652 | | Etotal =-9522.714 grad(E)=35.610 E(BOND)=2595.232 E(ANGL)=2133.013 | | E(DIHE)=1462.809 E(IMPR)=211.075 E(VDW )=321.838 E(ELEC)=-16294.409 | | E(HARM)=0.000 E(CDIH)=19.349 E(NCS )=0.000 E(NOE )=28.379 | | 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)=47.161 E(kin)=45.166 temperature=3.240 | | Etotal =66.546 grad(E)=0.255 E(BOND)=61.930 E(ANGL)=35.941 | | E(DIHE)=6.602 E(IMPR)=4.545 E(VDW )=48.834 E(ELEC)=44.577 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=3.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2640.995 E(kin)=6962.486 temperature=499.420 | | Etotal =-9603.481 grad(E)=35.697 E(BOND)=2619.327 E(ANGL)=2121.913 | | E(DIHE)=1466.604 E(IMPR)=209.142 E(VDW )=421.954 E(ELEC)=-16489.090 | | E(HARM)=0.000 E(CDIH)=16.892 E(NCS )=0.000 E(NOE )=29.777 | | 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 1600 steps ----------------------- | E(kin)+E(total)=375.861 E(kin)=61.648 temperature=4.422 | | Etotal =356.293 grad(E)=0.520 E(BOND)=70.630 E(ANGL)=70.675 | | E(DIHE)=16.263 E(IMPR)=15.009 E(VDW )=192.721 E(ELEC)=452.351 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=5.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2521.706 E(kin)=6914.166 temperature=495.954 | | Etotal =-9435.872 grad(E)=35.799 E(BOND)=2711.476 E(ANGL)=2201.172 | | E(DIHE)=1463.495 E(IMPR)=227.696 E(VDW )=353.146 E(ELEC)=-16427.154 | | E(HARM)=0.000 E(CDIH)=12.907 E(NCS )=0.000 E(NOE )=21.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2561.954 E(kin)=6959.381 temperature=499.197 | | Etotal =-9521.334 grad(E)=35.516 E(BOND)=2596.884 E(ANGL)=2133.914 | | E(DIHE)=1456.001 E(IMPR)=217.128 E(VDW )=337.236 E(ELEC)=-16310.403 | | E(HARM)=0.000 E(CDIH)=20.324 E(NCS )=0.000 E(NOE )=27.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.693 E(kin)=52.419 temperature=3.760 | | Etotal =76.647 grad(E)=0.273 E(BOND)=59.966 E(ANGL)=47.045 | | E(DIHE)=6.096 E(IMPR)=7.268 E(VDW )=38.970 E(ELEC)=53.010 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=4.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2638.600 E(kin)=6962.392 temperature=499.413 | | Etotal =-9600.991 grad(E)=35.691 E(BOND)=2618.647 E(ANGL)=2122.277 | | E(DIHE)=1466.282 E(IMPR)=209.384 E(VDW )=419.387 E(ELEC)=-16483.675 | | E(HARM)=0.000 E(CDIH)=16.996 E(NCS )=0.000 E(NOE )=29.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=370.520 E(kin)=61.391 temperature=4.404 | | Etotal =351.389 grad(E)=0.515 E(BOND)=70.436 E(ANGL)=70.106 | | E(DIHE)=16.152 E(IMPR)=14.897 E(VDW )=190.454 E(ELEC)=446.592 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=5.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2554.703 E(kin)=7027.513 temperature=504.085 | | Etotal =-9582.216 grad(E)=35.103 E(BOND)=2648.978 E(ANGL)=2151.365 | | E(DIHE)=1469.122 E(IMPR)=240.592 E(VDW )=461.308 E(ELEC)=-16585.198 | | E(HARM)=0.000 E(CDIH)=13.891 E(NCS )=0.000 E(NOE )=17.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2544.004 E(kin)=6976.663 temperature=500.437 | | Etotal =-9520.668 grad(E)=35.512 E(BOND)=2591.941 E(ANGL)=2128.146 | | E(DIHE)=1456.095 E(IMPR)=235.059 E(VDW )=455.144 E(ELEC)=-16426.616 | | E(HARM)=0.000 E(CDIH)=15.814 E(NCS )=0.000 E(NOE )=23.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.240 E(kin)=46.374 temperature=3.326 | | Etotal =46.841 grad(E)=0.298 E(BOND)=69.775 E(ANGL)=46.479 | | E(DIHE)=4.691 E(IMPR)=10.901 E(VDW )=38.814 E(ELEC)=71.997 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=8.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2635.817 E(kin)=6962.811 temperature=499.444 | | Etotal =-9598.629 grad(E)=35.686 E(BOND)=2617.861 E(ANGL)=2122.449 | | E(DIHE)=1465.983 E(IMPR)=210.139 E(VDW )=420.438 E(ELEC)=-16481.997 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=29.535 | | 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 1700 steps ----------------------- | E(kin)+E(total)=365.394 E(kin)=61.049 temperature=4.379 | | Etotal =346.542 grad(E)=0.511 E(BOND)=70.561 E(ANGL)=69.533 | | E(DIHE)=16.026 E(IMPR)=15.418 E(VDW )=187.848 E(ELEC)=440.254 | | E(HARM)=0.000 E(CDIH)=4.865 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 | ------------------------------------------------------------------------------- NBONDS: found 601149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2646.136 E(kin)=6911.992 temperature=495.798 | | Etotal =-9558.128 grad(E)=35.202 E(BOND)=2624.957 E(ANGL)=2087.158 | | E(DIHE)=1469.565 E(IMPR)=220.341 E(VDW )=336.183 E(ELEC)=-16337.396 | | E(HARM)=0.000 E(CDIH)=21.384 E(NCS )=0.000 E(NOE )=19.680 | | 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)=-2596.335 E(kin)=6978.544 temperature=500.572 | | Etotal =-9574.879 grad(E)=35.399 E(BOND)=2581.242 E(ANGL)=2131.155 | | E(DIHE)=1466.621 E(IMPR)=225.378 E(VDW )=383.609 E(ELEC)=-16410.493 | | E(HARM)=0.000 E(CDIH)=17.566 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 50 steps ----------------------- | E(kin)+E(total)=28.760 E(kin)=49.570 temperature=3.556 | | Etotal =55.045 grad(E)=0.315 E(BOND)=72.405 E(ANGL)=42.354 | | E(DIHE)=9.588 E(IMPR)=8.253 E(VDW )=31.819 E(ELEC)=59.730 | | E(HARM)=0.000 E(CDIH)=5.367 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2634.689 E(kin)=6963.261 temperature=499.476 | | Etotal =-9597.950 grad(E)=35.678 E(BOND)=2616.815 E(ANGL)=2122.698 | | E(DIHE)=1466.001 E(IMPR)=210.575 E(VDW )=419.386 E(ELEC)=-16479.954 | | E(HARM)=0.000 E(CDIH)=16.979 E(NCS )=0.000 E(NOE )=29.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=360.229 E(kin)=60.808 temperature=4.362 | | Etotal =341.705 grad(E)=0.509 E(BOND)=70.877 E(ANGL)=68.921 | | E(DIHE)=15.878 E(IMPR)=15.469 E(VDW )=185.325 E(ELEC)=434.200 | | E(HARM)=0.000 E(CDIH)=4.881 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 600122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2516.509 E(kin)=7077.171 temperature=507.647 | | Etotal =-9593.680 grad(E)=34.974 E(BOND)=2523.044 E(ANGL)=2038.505 | | E(DIHE)=1476.727 E(IMPR)=226.197 E(VDW )=286.135 E(ELEC)=-16185.269 | | E(HARM)=0.000 E(CDIH)=17.583 E(NCS )=0.000 E(NOE )=23.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2512.121 E(kin)=6958.977 temperature=499.168 | | Etotal =-9471.098 grad(E)=35.427 E(BOND)=2573.716 E(ANGL)=2125.518 | | E(DIHE)=1472.365 E(IMPR)=222.030 E(VDW )=288.354 E(ELEC)=-16195.192 | | E(HARM)=0.000 E(CDIH)=16.906 E(NCS )=0.000 E(NOE )=25.205 | | 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)=48.072 E(kin)=54.893 temperature=3.938 | | Etotal =56.692 grad(E)=0.292 E(BOND)=61.232 E(ANGL)=41.429 | | E(DIHE)=10.888 E(IMPR)=8.373 E(VDW )=32.991 E(ELEC)=56.233 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=2.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2631.285 E(kin)=6963.142 temperature=499.467 | | Etotal =-9594.427 grad(E)=35.671 E(BOND)=2615.618 E(ANGL)=2122.777 | | E(DIHE)=1466.178 E(IMPR)=210.893 E(VDW )=415.746 E(ELEC)=-16472.044 | | E(HARM)=0.000 E(CDIH)=16.977 E(NCS )=0.000 E(NOE )=29.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=355.852 E(kin)=60.656 temperature=4.351 | | Etotal =337.702 grad(E)=0.505 E(BOND)=70.981 E(ANGL)=68.308 | | E(DIHE)=15.796 E(IMPR)=15.432 E(VDW )=184.079 E(ELEC)=430.779 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=6.113 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2511.648 E(kin)=7045.231 temperature=505.356 | | Etotal =-9556.879 grad(E)=35.532 E(BOND)=2592.085 E(ANGL)=2086.191 | | E(DIHE)=1470.653 E(IMPR)=232.839 E(VDW )=294.647 E(ELEC)=-16273.442 | | E(HARM)=0.000 E(CDIH)=15.172 E(NCS )=0.000 E(NOE )=24.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2495.233 E(kin)=6970.974 temperature=500.029 | | Etotal =-9466.207 grad(E)=35.496 E(BOND)=2582.299 E(ANGL)=2137.166 | | E(DIHE)=1467.764 E(IMPR)=235.280 E(VDW )=354.835 E(ELEC)=-16286.810 | | E(HARM)=0.000 E(CDIH)=16.989 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.456 E(kin)=54.604 temperature=3.917 | | Etotal =57.669 grad(E)=0.329 E(BOND)=54.318 E(ANGL)=43.681 | | E(DIHE)=5.132 E(IMPR)=11.720 E(VDW )=53.122 E(ELEC)=62.211 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=3.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2627.608 E(kin)=6963.354 temperature=499.482 | | Etotal =-9590.961 grad(E)=35.666 E(BOND)=2614.717 E(ANGL)=2123.165 | | E(DIHE)=1466.221 E(IMPR)=211.552 E(VDW )=414.100 E(ELEC)=-16467.038 | | E(HARM)=0.000 E(CDIH)=16.977 E(NCS )=0.000 E(NOE )=29.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=351.729 E(kin)=60.513 temperature=4.341 | | Etotal =333.890 grad(E)=0.502 E(BOND)=70.789 E(ANGL)=67.801 | | E(DIHE)=15.606 E(IMPR)=15.845 E(VDW )=182.052 E(ELEC)=426.101 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=6.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2449.603 E(kin)=6929.397 temperature=497.047 | | Etotal =-9379.000 grad(E)=35.999 E(BOND)=2683.233 E(ANGL)=2080.890 | | E(DIHE)=1483.940 E(IMPR)=204.831 E(VDW )=352.368 E(ELEC)=-16238.441 | | E(HARM)=0.000 E(CDIH)=21.946 E(NCS )=0.000 E(NOE )=32.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2459.870 E(kin)=6960.697 temperature=499.292 | | Etotal =-9420.567 grad(E)=35.556 E(BOND)=2587.652 E(ANGL)=2124.072 | | E(DIHE)=1474.601 E(IMPR)=219.741 E(VDW )=340.635 E(ELEC)=-16212.620 | | E(HARM)=0.000 E(CDIH)=16.044 E(NCS )=0.000 E(NOE )=29.307 | | 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)=63.970 E(kin)=55.788 temperature=4.002 | | Etotal =76.894 grad(E)=0.277 E(BOND)=75.876 E(ANGL)=35.219 | | E(DIHE)=5.934 E(IMPR)=9.786 E(VDW )=21.997 E(ELEC)=54.094 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=2.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2623.193 E(kin)=6963.284 temperature=499.477 | | Etotal =-9586.477 grad(E)=35.663 E(BOND)=2614.005 E(ANGL)=2123.189 | | E(DIHE)=1466.441 E(IMPR)=211.768 E(VDW )=412.167 E(ELEC)=-16460.342 | | E(HARM)=0.000 E(CDIH)=16.952 E(NCS )=0.000 E(NOE )=29.343 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=348.262 E(kin)=60.395 temperature=4.332 | | Etotal =330.830 grad(E)=0.498 E(BOND)=71.060 E(ANGL)=67.146 | | E(DIHE)=15.487 E(IMPR)=15.770 E(VDW )=180.061 E(ELEC)=422.516 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=6.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2467.424 E(kin)=7056.805 temperature=506.186 | | Etotal =-9524.229 grad(E)=35.047 E(BOND)=2537.885 E(ANGL)=2107.814 | | E(DIHE)=1480.542 E(IMPR)=219.966 E(VDW )=363.837 E(ELEC)=-16278.926 | | E(HARM)=0.000 E(CDIH)=16.930 E(NCS )=0.000 E(NOE )=27.723 | | 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)=-2466.465 E(kin)=6974.610 temperature=500.290 | | Etotal =-9441.075 grad(E)=35.529 E(BOND)=2586.220 E(ANGL)=2124.070 | | E(DIHE)=1481.236 E(IMPR)=216.957 E(VDW )=348.263 E(ELEC)=-16244.698 | | E(HARM)=0.000 E(CDIH)=19.373 E(NCS )=0.000 E(NOE )=27.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.597 E(kin)=41.269 temperature=2.960 | | Etotal =41.096 grad(E)=0.256 E(BOND)=66.291 E(ANGL)=31.892 | | E(DIHE)=8.901 E(IMPR)=7.805 E(VDW )=20.834 E(ELEC)=51.467 | | E(HARM)=0.000 E(CDIH)=5.122 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 1950 steps ----------------------------- | E(kin)+E(total)=-2619.175 E(kin)=6963.574 temperature=499.498 | | Etotal =-9582.749 grad(E)=35.660 E(BOND)=2613.293 E(ANGL)=2123.212 | | E(DIHE)=1466.821 E(IMPR)=211.901 E(VDW )=410.528 E(ELEC)=-16454.813 | | E(HARM)=0.000 E(CDIH)=17.014 E(NCS )=0.000 E(NOE )=29.296 | | 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 1950 steps ----------------------- | E(kin)+E(total)=344.664 E(kin)=60.008 temperature=4.304 | | Etotal =327.435 grad(E)=0.494 E(BOND)=71.077 E(ANGL)=66.477 | | E(DIHE)=15.531 E(IMPR)=15.638 E(VDW )=178.055 E(ELEC)=418.536 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=5.997 | | 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 597697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2476.055 E(kin)=6894.814 temperature=494.566 | | Etotal =-9370.869 grad(E)=35.762 E(BOND)=2594.279 E(ANGL)=2116.362 | | E(DIHE)=1457.214 E(IMPR)=232.900 E(VDW )=383.384 E(ELEC)=-16199.727 | | E(HARM)=0.000 E(CDIH)=15.837 E(NCS )=0.000 E(NOE )=28.882 | | 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)=-2473.127 E(kin)=6968.453 temperature=499.848 | | Etotal =-9441.580 grad(E)=35.496 E(BOND)=2595.497 E(ANGL)=2085.223 | | E(DIHE)=1473.348 E(IMPR)=220.993 E(VDW )=426.354 E(ELEC)=-16286.241 | | E(HARM)=0.000 E(CDIH)=15.400 E(NCS )=0.000 E(NOE )=27.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.235 E(kin)=55.864 temperature=4.007 | | Etotal =55.308 grad(E)=0.216 E(BOND)=67.238 E(ANGL)=31.873 | | E(DIHE)=7.707 E(IMPR)=6.172 E(VDW )=38.651 E(ELEC)=60.636 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=4.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2615.524 E(kin)=6963.696 temperature=499.507 | | Etotal =-9579.220 grad(E)=35.656 E(BOND)=2612.848 E(ANGL)=2122.262 | | E(DIHE)=1466.984 E(IMPR)=212.128 E(VDW )=410.924 E(ELEC)=-16450.599 | | E(HARM)=0.000 E(CDIH)=16.974 E(NCS )=0.000 E(NOE )=29.259 | | 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 2000 steps ----------------------- | E(kin)+E(total)=341.110 E(kin)=59.912 temperature=4.298 | | Etotal =324.184 grad(E)=0.489 E(BOND)=71.038 E(ANGL)=66.100 | | E(DIHE)=15.418 E(IMPR)=15.537 E(VDW )=175.939 E(ELEC)=414.219 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=5.962 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4677 SELRPN: 0 atoms have been selected out of 4677 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.02819 -0.00969 -0.06389 ang. mom. [amu A/ps] : 270819.88359 58915.15437 -10257.50187 kin. ener. [Kcal/mol] : 1.38920 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/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 12397 exclusions, 4287 interactions(1-4) and 8110 GB exclusions NBONDS: found 597040 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)=106.541 E(kin)=7027.330 temperature=504.071 | | Etotal =-6920.789 grad(E)=46.922 E(BOND)=3922.154 E(ANGL)=2173.930 | | E(DIHE)=2428.690 E(IMPR)=326.061 E(VDW )=383.384 E(ELEC)=-16199.727 | | E(HARM)=0.000 E(CDIH)=15.837 E(NCS )=0.000 E(NOE )=28.882 | | 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 597572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1307.961 E(kin)=7066.182 temperature=506.858 | | Etotal =-8374.143 grad(E)=39.790 E(BOND)=2704.640 E(ANGL)=2130.968 | | E(DIHE)=2286.343 E(IMPR)=262.834 E(VDW )=361.017 E(ELEC)=-16174.711 | | E(HARM)=0.000 E(CDIH)=24.461 E(NCS )=0.000 E(NOE )=30.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-982.089 E(kin)=7133.509 temperature=511.688 | | Etotal =-8115.599 grad(E)=40.757 E(BOND)=2865.152 E(ANGL)=2082.377 | | E(DIHE)=2355.064 E(IMPR)=279.785 E(VDW )=411.025 E(ELEC)=-16165.170 | | E(HARM)=0.000 E(CDIH)=24.955 E(NCS )=0.000 E(NOE )=31.214 | | 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)=332.015 E(kin)=234.239 temperature=16.802 | | Etotal =210.758 grad(E)=1.269 E(BOND)=148.669 E(ANGL)=61.065 | | E(DIHE)=42.218 E(IMPR)=17.479 E(VDW )=36.147 E(ELEC)=45.262 | | E(HARM)=0.000 E(CDIH)=6.339 E(NCS )=0.000 E(NOE )=3.970 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1317.346 E(kin)=6977.726 temperature=500.513 | | Etotal =-8295.072 grad(E)=40.683 E(BOND)=2793.125 E(ANGL)=2019.871 | | E(DIHE)=2317.276 E(IMPR)=240.317 E(VDW )=343.936 E(ELEC)=-16062.666 | | E(HARM)=0.000 E(CDIH)=24.202 E(NCS )=0.000 E(NOE )=28.866 | | 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)=-1375.839 E(kin)=6973.483 temperature=500.209 | | Etotal =-8349.322 grad(E)=40.144 E(BOND)=2782.729 E(ANGL)=2046.860 | | E(DIHE)=2302.014 E(IMPR)=254.165 E(VDW )=310.578 E(ELEC)=-16096.830 | | E(HARM)=0.000 E(CDIH)=20.624 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)=35.095 E(kin)=75.565 temperature=5.420 | | Etotal =78.383 grad(E)=0.438 E(BOND)=69.848 E(ANGL)=46.157 | | E(DIHE)=18.793 E(IMPR)=10.732 E(VDW )=30.647 E(ELEC)=53.530 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=4.141 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1178.964 E(kin)=7053.496 temperature=505.948 | | Etotal =-8232.460 grad(E)=40.450 E(BOND)=2823.940 E(ANGL)=2064.619 | | E(DIHE)=2328.539 E(IMPR)=266.975 E(VDW )=360.802 E(ELEC)=-16131.000 | | E(HARM)=0.000 E(CDIH)=22.789 E(NCS )=0.000 E(NOE )=30.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=307.397 E(kin)=191.549 temperature=13.740 | | Etotal =197.328 grad(E)=0.998 E(BOND)=123.244 E(ANGL)=56.966 | | E(DIHE)=42.087 E(IMPR)=19.350 E(VDW )=60.376 E(ELEC)=60.205 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=4.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1400.581 E(kin)=6971.696 temperature=500.081 | | Etotal =-8372.276 grad(E)=40.472 E(BOND)=2769.965 E(ANGL)=1982.950 | | E(DIHE)=2294.425 E(IMPR)=268.751 E(VDW )=412.152 E(ELEC)=-16149.099 | | E(HARM)=0.000 E(CDIH)=21.785 E(NCS )=0.000 E(NOE )=26.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1321.942 E(kin)=6980.823 temperature=500.735 | | Etotal =-8302.765 grad(E)=40.051 E(BOND)=2761.246 E(ANGL)=2060.548 | | E(DIHE)=2301.864 E(IMPR)=258.916 E(VDW )=345.428 E(ELEC)=-16088.220 | | E(HARM)=0.000 E(CDIH)=23.085 E(NCS )=0.000 E(NOE )=34.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.034 E(kin)=67.257 temperature=4.824 | | Etotal =80.840 grad(E)=0.265 E(BOND)=55.987 E(ANGL)=58.069 | | E(DIHE)=8.816 E(IMPR)=8.602 E(VDW )=24.402 E(ELEC)=54.953 | | E(HARM)=0.000 E(CDIH)=6.639 E(NCS )=0.000 E(NOE )=4.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1226.624 E(kin)=7029.272 temperature=504.211 | | Etotal =-8255.895 grad(E)=40.317 E(BOND)=2803.042 E(ANGL)=2063.262 | | E(DIHE)=2319.647 E(IMPR)=264.289 E(VDW )=355.677 E(ELEC)=-16116.740 | | E(HARM)=0.000 E(CDIH)=22.888 E(NCS )=0.000 E(NOE )=32.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=261.121 E(kin)=164.749 temperature=11.817 | | Etotal =170.984 grad(E)=0.850 E(BOND)=109.747 E(ANGL)=57.368 | | E(DIHE)=36.945 E(IMPR)=16.991 E(VDW )=51.781 E(ELEC)=61.885 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=4.680 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1391.918 E(kin)=6978.647 temperature=500.579 | | Etotal =-8370.566 grad(E)=39.524 E(BOND)=2710.150 E(ANGL)=2011.437 | | E(DIHE)=2312.751 E(IMPR)=244.864 E(VDW )=487.230 E(ELEC)=-16188.694 | | E(HARM)=0.000 E(CDIH)=17.815 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1418.198 E(kin)=6968.203 temperature=499.830 | | Etotal =-8386.400 grad(E)=39.773 E(BOND)=2720.935 E(ANGL)=2069.861 | | E(DIHE)=2295.545 E(IMPR)=271.102 E(VDW )=394.843 E(ELEC)=-16190.325 | | E(HARM)=0.000 E(CDIH)=23.702 E(NCS )=0.000 E(NOE )=27.937 | | 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)=27.233 E(kin)=65.529 temperature=4.700 | | Etotal =72.676 grad(E)=0.507 E(BOND)=78.301 E(ANGL)=43.244 | | E(DIHE)=11.832 E(IMPR)=12.252 E(VDW )=32.572 E(ELEC)=65.768 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=3.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1274.517 E(kin)=7014.004 temperature=503.116 | | Etotal =-8288.521 grad(E)=40.181 E(BOND)=2782.516 E(ANGL)=2064.911 | | E(DIHE)=2313.622 E(IMPR)=265.992 E(VDW )=365.468 E(ELEC)=-16135.136 | | E(HARM)=0.000 E(CDIH)=23.092 E(NCS )=0.000 E(NOE )=31.014 | | 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)=241.257 E(kin)=148.760 temperature=10.671 | | Etotal =162.605 grad(E)=0.813 E(BOND)=108.766 E(ANGL)=54.259 | | E(DIHE)=34.170 E(IMPR)=16.210 E(VDW )=50.634 E(ELEC)=70.491 | | E(HARM)=0.000 E(CDIH)=6.617 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00917 -0.06189 -0.04888 ang. mom. [amu A/ps] : 54814.77062 42789.92917-152525.15367 kin. ener. [Kcal/mol] : 1.76169 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1704.426 E(kin)=6573.372 temperature=471.509 | | Etotal =-8277.798 grad(E)=38.715 E(BOND)=2642.891 E(ANGL)=2073.518 | | E(DIHE)=2312.751 E(IMPR)=342.810 E(VDW )=487.230 E(ELEC)=-16188.694 | | E(HARM)=0.000 E(CDIH)=17.815 E(NCS )=0.000 E(NOE )=33.881 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2156.103 E(kin)=6624.500 temperature=475.176 | | Etotal =-8780.603 grad(E)=36.544 E(BOND)=2384.864 E(ANGL)=1895.876 | | E(DIHE)=2313.754 E(IMPR)=297.854 E(VDW )=406.652 E(ELEC)=-16129.096 | | E(HARM)=0.000 E(CDIH)=19.880 E(NCS )=0.000 E(NOE )=29.613 | | 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)=-2055.422 E(kin)=6675.271 temperature=478.818 | | Etotal =-8730.694 grad(E)=36.481 E(BOND)=2373.391 E(ANGL)=1971.833 | | E(DIHE)=2303.948 E(IMPR)=316.418 E(VDW )=412.849 E(ELEC)=-16159.895 | | E(HARM)=0.000 E(CDIH)=21.058 E(NCS )=0.000 E(NOE )=29.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.027 E(kin)=88.652 temperature=6.359 | | Etotal =77.113 grad(E)=0.539 E(BOND)=57.933 E(ANGL)=44.156 | | E(DIHE)=10.403 E(IMPR)=12.739 E(VDW )=35.033 E(ELEC)=47.868 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=3.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2008.591 E(kin)=6611.313 temperature=474.230 | | Etotal =-8619.904 grad(E)=36.549 E(BOND)=2415.239 E(ANGL)=1911.493 | | E(DIHE)=2325.864 E(IMPR)=298.640 E(VDW )=398.326 E(ELEC)=-16025.097 | | E(HARM)=0.000 E(CDIH)=21.548 E(NCS )=0.000 E(NOE )=34.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2091.172 E(kin)=6603.468 temperature=473.668 | | Etotal =-8694.640 grad(E)=36.384 E(BOND)=2367.426 E(ANGL)=1929.401 | | E(DIHE)=2319.040 E(IMPR)=296.117 E(VDW )=396.662 E(ELEC)=-16053.653 | | E(HARM)=0.000 E(CDIH)=19.306 E(NCS )=0.000 E(NOE )=31.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.492 E(kin)=40.091 temperature=2.876 | | Etotal =71.664 grad(E)=0.196 E(BOND)=45.521 E(ANGL)=45.481 | | E(DIHE)=9.353 E(IMPR)=10.254 E(VDW )=10.571 E(ELEC)=50.144 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=3.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2073.297 E(kin)=6639.370 temperature=476.243 | | Etotal =-8712.667 grad(E)=36.432 E(BOND)=2370.408 E(ANGL)=1950.617 | | E(DIHE)=2311.494 E(IMPR)=306.268 E(VDW )=404.755 E(ELEC)=-16106.774 | | E(HARM)=0.000 E(CDIH)=20.182 E(NCS )=0.000 E(NOE )=30.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=89.354 E(kin)=77.602 temperature=5.566 | | Etotal =76.590 grad(E)=0.409 E(BOND)=52.184 E(ANGL)=49.590 | | E(DIHE)=12.441 E(IMPR)=15.387 E(VDW )=27.111 E(ELEC)=72.282 | | E(HARM)=0.000 E(CDIH)=4.700 E(NCS )=0.000 E(NOE )=3.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1942.060 E(kin)=6655.548 temperature=477.404 | | Etotal =-8597.608 grad(E)=36.109 E(BOND)=2343.585 E(ANGL)=2020.397 | | E(DIHE)=2298.546 E(IMPR)=310.874 E(VDW )=327.311 E(ELEC)=-15950.347 | | E(HARM)=0.000 E(CDIH)=14.482 E(NCS )=0.000 E(NOE )=37.544 | | 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)=-1989.768 E(kin)=6613.891 temperature=474.415 | | Etotal =-8603.659 grad(E)=36.424 E(BOND)=2367.207 E(ANGL)=1960.292 | | E(DIHE)=2304.130 E(IMPR)=307.659 E(VDW )=321.411 E(ELEC)=-15919.864 | | E(HARM)=0.000 E(CDIH)=20.583 E(NCS )=0.000 E(NOE )=34.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.947 E(kin)=48.172 temperature=3.455 | | Etotal =50.624 grad(E)=0.229 E(BOND)=45.128 E(ANGL)=41.441 | | E(DIHE)=10.456 E(IMPR)=8.902 E(VDW )=42.198 E(ELEC)=43.414 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=5.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2045.454 E(kin)=6630.877 temperature=475.634 | | Etotal =-8676.331 grad(E)=36.430 E(BOND)=2369.341 E(ANGL)=1953.842 | | E(DIHE)=2309.039 E(IMPR)=306.731 E(VDW )=376.974 E(ELEC)=-16044.470 | | E(HARM)=0.000 E(CDIH)=20.315 E(NCS )=0.000 E(NOE )=31.897 | | 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 150 steps ----------------------- | E(kin)+E(total)=83.623 E(kin)=70.232 temperature=5.038 | | Etotal =86.056 grad(E)=0.359 E(BOND)=49.966 E(ANGL)=47.252 | | E(DIHE)=12.316 E(IMPR)=13.590 E(VDW )=51.256 E(ELEC)=108.972 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=5.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1964.082 E(kin)=6625.756 temperature=475.266 | | Etotal =-8589.838 grad(E)=36.591 E(BOND)=2334.043 E(ANGL)=1999.855 | | E(DIHE)=2338.472 E(IMPR)=283.663 E(VDW )=253.913 E(ELEC)=-15847.811 | | E(HARM)=0.000 E(CDIH)=19.472 E(NCS )=0.000 E(NOE )=28.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1986.783 E(kin)=6626.072 temperature=475.289 | | Etotal =-8612.856 grad(E)=36.364 E(BOND)=2363.333 E(ANGL)=1943.449 | | E(DIHE)=2316.975 E(IMPR)=299.973 E(VDW )=292.966 E(ELEC)=-15889.294 | | E(HARM)=0.000 E(CDIH)=19.993 E(NCS )=0.000 E(NOE )=39.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.710 E(kin)=49.882 temperature=3.578 | | Etotal =56.240 grad(E)=0.185 E(BOND)=45.861 E(ANGL)=47.174 | | E(DIHE)=11.222 E(IMPR)=14.004 E(VDW )=17.805 E(ELEC)=44.238 | | E(HARM)=0.000 E(CDIH)=6.609 E(NCS )=0.000 E(NOE )=7.592 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2030.786 E(kin)=6629.676 temperature=475.548 | | Etotal =-8660.462 grad(E)=36.413 E(BOND)=2367.839 E(ANGL)=1951.244 | | E(DIHE)=2311.023 E(IMPR)=305.042 E(VDW )=355.972 E(ELEC)=-16005.676 | | E(HARM)=0.000 E(CDIH)=20.235 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 200 steps ----------------------- | E(kin)+E(total)=79.150 E(kin)=65.771 temperature=4.718 | | Etotal =84.264 grad(E)=0.326 E(BOND)=49.041 E(ANGL)=47.446 | | E(DIHE)=12.532 E(IMPR)=14.004 E(VDW )=58.077 E(ELEC)=117.942 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=6.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : -0.00146 -0.03893 -0.05406 ang. mom. [amu A/ps] :-131110.52446-173840.11095 -79054.43621 kin. ener. [Kcal/mol] : 1.24075 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2114.073 E(kin)=6354.829 temperature=455.833 | | Etotal =-8468.902 grad(E)=36.050 E(BOND)=2283.694 E(ANGL)=2057.674 | | E(DIHE)=2338.472 E(IMPR)=397.128 E(VDW )=253.913 E(ELEC)=-15847.811 | | E(HARM)=0.000 E(CDIH)=19.472 E(NCS )=0.000 E(NOE )=28.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2639.328 E(kin)=6244.189 temperature=447.897 | | Etotal =-8883.517 grad(E)=34.861 E(BOND)=2214.898 E(ANGL)=1837.161 | | E(DIHE)=2308.973 E(IMPR)=332.070 E(VDW )=365.927 E(ELEC)=-15986.609 | | E(HARM)=0.000 E(CDIH)=20.866 E(NCS )=0.000 E(NOE )=23.197 | | 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)=-2513.318 E(kin)=6334.997 temperature=454.410 | | Etotal =-8848.315 grad(E)=34.808 E(BOND)=2213.382 E(ANGL)=1819.209 | | E(DIHE)=2309.215 E(IMPR)=342.960 E(VDW )=316.323 E(ELEC)=-15898.275 | | E(HARM)=0.000 E(CDIH)=17.210 E(NCS )=0.000 E(NOE )=31.661 | | 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)=145.579 E(kin)=80.332 temperature=5.762 | | Etotal =98.087 grad(E)=0.407 E(BOND)=66.697 E(ANGL)=66.480 | | E(DIHE)=9.938 E(IMPR)=18.439 E(VDW )=24.009 E(ELEC)=36.953 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=6.556 | | 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 591381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2719.952 E(kin)=6315.113 temperature=452.984 | | Etotal =-9035.065 grad(E)=34.454 E(BOND)=2198.710 E(ANGL)=1796.801 | | E(DIHE)=2296.943 E(IMPR)=318.261 E(VDW )=358.460 E(ELEC)=-16050.823 | | E(HARM)=0.000 E(CDIH)=18.115 E(NCS )=0.000 E(NOE )=28.468 | | 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)=-2688.480 E(kin)=6284.725 temperature=450.804 | | Etotal =-8973.206 grad(E)=34.528 E(BOND)=2188.592 E(ANGL)=1815.285 | | E(DIHE)=2291.619 E(IMPR)=322.994 E(VDW )=325.755 E(ELEC)=-15964.238 | | E(HARM)=0.000 E(CDIH)=15.397 E(NCS )=0.000 E(NOE )=31.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.240 E(kin)=35.988 temperature=2.581 | | Etotal =36.314 grad(E)=0.227 E(BOND)=39.687 E(ANGL)=23.700 | | E(DIHE)=9.333 E(IMPR)=6.421 E(VDW )=46.740 E(ELEC)=54.420 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=7.224 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2600.899 E(kin)=6309.861 temperature=452.607 | | Etotal =-8910.760 grad(E)=34.668 E(BOND)=2200.987 E(ANGL)=1817.247 | | E(DIHE)=2300.417 E(IMPR)=332.977 E(VDW )=321.039 E(ELEC)=-15931.257 | | E(HARM)=0.000 E(CDIH)=16.303 E(NCS )=0.000 E(NOE )=31.526 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.704 E(kin)=67.126 temperature=4.815 | | Etotal =96.795 grad(E)=0.358 E(BOND)=56.262 E(ANGL)=49.945 | | E(DIHE)=13.052 E(IMPR)=17.037 E(VDW )=37.454 E(ELEC)=57.020 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=6.900 | | 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 591581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2753.341 E(kin)=6288.079 temperature=451.045 | | Etotal =-9041.420 grad(E)=34.258 E(BOND)=2213.009 E(ANGL)=1775.657 | | E(DIHE)=2304.194 E(IMPR)=318.905 E(VDW )=329.764 E(ELEC)=-16035.130 | | E(HARM)=0.000 E(CDIH)=18.621 E(NCS )=0.000 E(NOE )=33.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2750.413 E(kin)=6276.618 temperature=450.223 | | Etotal =-9027.031 grad(E)=34.393 E(BOND)=2180.880 E(ANGL)=1803.111 | | E(DIHE)=2296.115 E(IMPR)=310.101 E(VDW )=374.589 E(ELEC)=-16038.319 | | E(HARM)=0.000 E(CDIH)=18.552 E(NCS )=0.000 E(NOE )=27.941 | | 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)=11.186 E(kin)=35.430 temperature=2.541 | | Etotal =34.927 grad(E)=0.238 E(BOND)=49.322 E(ANGL)=28.951 | | E(DIHE)=9.199 E(IMPR)=8.147 E(VDW )=26.167 E(ELEC)=41.848 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=2.908 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2650.737 E(kin)=6298.780 temperature=451.812 | | Etotal =-8949.517 grad(E)=34.576 E(BOND)=2194.285 E(ANGL)=1812.535 | | E(DIHE)=2298.983 E(IMPR)=325.352 E(VDW )=338.889 E(ELEC)=-15966.944 | | E(HARM)=0.000 E(CDIH)=17.053 E(NCS )=0.000 E(NOE )=30.331 | | 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 150 steps ----------------------- | E(kin)+E(total)=131.478 E(kin)=60.564 temperature=4.344 | | Etotal =98.270 grad(E)=0.348 E(BOND)=54.873 E(ANGL)=44.574 | | E(DIHE)=12.078 E(IMPR)=18.219 E(VDW )=42.434 E(ELEC)=72.791 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=6.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2745.961 E(kin)=6259.603 temperature=449.002 | | Etotal =-9005.563 grad(E)=34.049 E(BOND)=2182.795 E(ANGL)=1824.311 | | E(DIHE)=2296.855 E(IMPR)=306.728 E(VDW )=363.224 E(ELEC)=-16027.690 | | E(HARM)=0.000 E(CDIH)=16.331 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2754.151 E(kin)=6271.036 temperature=449.822 | | Etotal =-9025.186 grad(E)=34.345 E(BOND)=2175.109 E(ANGL)=1818.777 | | E(DIHE)=2300.306 E(IMPR)=321.885 E(VDW )=327.269 E(ELEC)=-16020.283 | | E(HARM)=0.000 E(CDIH)=19.853 E(NCS )=0.000 E(NOE )=31.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.560 E(kin)=40.998 temperature=2.941 | | Etotal =42.276 grad(E)=0.218 E(BOND)=46.341 E(ANGL)=32.562 | | E(DIHE)=7.347 E(IMPR)=7.063 E(VDW )=20.300 E(ELEC)=27.196 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=6.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2676.590 E(kin)=6291.844 temperature=451.315 | | Etotal =-8968.435 grad(E)=34.519 E(BOND)=2189.491 E(ANGL)=1814.096 | | E(DIHE)=2299.314 E(IMPR)=324.485 E(VDW )=335.984 E(ELEC)=-15980.279 | | E(HARM)=0.000 E(CDIH)=17.753 E(NCS )=0.000 E(NOE )=30.723 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.667 E(kin)=57.581 temperature=4.130 | | Etotal =93.612 grad(E)=0.336 E(BOND)=53.517 E(ANGL)=41.982 | | E(DIHE)=11.101 E(IMPR)=16.238 E(VDW )=38.456 E(ELEC)=68.500 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=6.129 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.07380 -0.04387 0.02626 ang. mom. [amu A/ps] : 112016.72168 193808.33113 130007.82539 kin. ener. [Kcal/mol] : 2.25259 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2921.225 E(kin)=5944.701 temperature=426.414 | | Etotal =-8865.926 grad(E)=33.719 E(BOND)=2144.109 E(ANGL)=1879.943 | | E(DIHE)=2296.855 E(IMPR)=429.419 E(VDW )=363.224 E(ELEC)=-16027.690 | | E(HARM)=0.000 E(CDIH)=16.331 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 | ------------------------------------------------------------------------------- NBONDS: found 592739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3339.904 E(kin)=5963.490 temperature=427.762 | | Etotal =-9303.394 grad(E)=33.057 E(BOND)=2095.726 E(ANGL)=1656.061 | | E(DIHE)=2291.799 E(IMPR)=323.194 E(VDW )=442.865 E(ELEC)=-16152.065 | | E(HARM)=0.000 E(CDIH)=11.176 E(NCS )=0.000 E(NOE )=27.850 | | 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)=-3233.795 E(kin)=5977.403 temperature=428.760 | | Etotal =-9211.198 grad(E)=33.086 E(BOND)=2036.606 E(ANGL)=1744.333 | | E(DIHE)=2293.672 E(IMPR)=360.057 E(VDW )=386.488 E(ELEC)=-16080.295 | | E(HARM)=0.000 E(CDIH)=17.652 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.268 E(kin)=69.815 temperature=5.008 | | Etotal =97.959 grad(E)=0.352 E(BOND)=49.337 E(ANGL)=45.633 | | E(DIHE)=11.802 E(IMPR)=21.798 E(VDW )=33.499 E(ELEC)=45.614 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=3.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3385.714 E(kin)=5976.547 temperature=428.699 | | Etotal =-9362.261 grad(E)=32.733 E(BOND)=1994.547 E(ANGL)=1708.321 | | E(DIHE)=2285.322 E(IMPR)=345.811 E(VDW )=404.792 E(ELEC)=-16146.277 | | E(HARM)=0.000 E(CDIH)=12.567 E(NCS )=0.000 E(NOE )=32.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3385.711 E(kin)=5929.657 temperature=425.335 | | Etotal =-9315.368 grad(E)=32.857 E(BOND)=2009.250 E(ANGL)=1702.713 | | E(DIHE)=2281.434 E(IMPR)=340.286 E(VDW )=437.689 E(ELEC)=-16127.331 | | E(HARM)=0.000 E(CDIH)=15.785 E(NCS )=0.000 E(NOE )=24.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.370 E(kin)=34.615 temperature=2.483 | | Etotal =32.568 grad(E)=0.168 E(BOND)=47.649 E(ANGL)=20.467 | | E(DIHE)=7.344 E(IMPR)=10.456 E(VDW )=36.236 E(ELEC)=53.718 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=5.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3309.753 E(kin)=5953.530 temperature=427.048 | | Etotal =-9263.283 grad(E)=32.972 E(BOND)=2022.928 E(ANGL)=1723.523 | | E(DIHE)=2287.553 E(IMPR)=350.172 E(VDW )=412.089 E(ELEC)=-16103.813 | | E(HARM)=0.000 E(CDIH)=16.718 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.087 E(kin)=60.051 temperature=4.307 | | Etotal =89.672 grad(E)=0.299 E(BOND)=50.392 E(ANGL)=41.033 | | E(DIHE)=11.578 E(IMPR)=19.748 E(VDW )=43.278 E(ELEC)=55.102 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=5.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3328.563 E(kin)=5951.398 temperature=426.895 | | Etotal =-9279.961 grad(E)=33.127 E(BOND)=2000.024 E(ANGL)=1689.315 | | E(DIHE)=2323.229 E(IMPR)=349.083 E(VDW )=354.350 E(ELEC)=-16036.844 | | E(HARM)=0.000 E(CDIH)=18.868 E(NCS )=0.000 E(NOE )=22.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3390.328 E(kin)=5918.252 temperature=424.517 | | Etotal =-9308.579 grad(E)=32.828 E(BOND)=2003.175 E(ANGL)=1706.135 | | E(DIHE)=2285.137 E(IMPR)=341.464 E(VDW )=321.285 E(ELEC)=-16010.186 | | E(HARM)=0.000 E(CDIH)=16.765 E(NCS )=0.000 E(NOE )=27.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.389 E(kin)=37.944 temperature=2.722 | | Etotal =55.085 grad(E)=0.196 E(BOND)=33.616 E(ANGL)=23.273 | | E(DIHE)=14.555 E(IMPR)=13.118 E(VDW )=24.738 E(ELEC)=58.383 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=5.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3336.611 E(kin)=5941.771 temperature=426.204 | | Etotal =-9278.382 grad(E)=32.924 E(BOND)=2016.344 E(ANGL)=1717.727 | | E(DIHE)=2286.748 E(IMPR)=347.269 E(VDW )=381.821 E(ELEC)=-16072.604 | | E(HARM)=0.000 E(CDIH)=16.734 E(NCS )=0.000 E(NOE )=27.580 | | 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 150 steps ----------------------- | E(kin)+E(total)=106.096 E(kin)=56.219 temperature=4.033 | | Etotal =82.632 grad(E)=0.277 E(BOND)=46.436 E(ANGL)=37.016 | | E(DIHE)=12.700 E(IMPR)=18.281 E(VDW )=57.314 E(ELEC)=71.473 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=5.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3287.107 E(kin)=5954.985 temperature=427.152 | | Etotal =-9242.092 grad(E)=33.186 E(BOND)=2031.417 E(ANGL)=1714.832 | | E(DIHE)=2317.048 E(IMPR)=355.908 E(VDW )=328.135 E(ELEC)=-16045.927 | | E(HARM)=0.000 E(CDIH)=16.912 E(NCS )=0.000 E(NOE )=39.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3309.253 E(kin)=5920.657 temperature=424.690 | | Etotal =-9229.910 grad(E)=32.924 E(BOND)=2020.550 E(ANGL)=1728.141 | | E(DIHE)=2306.791 E(IMPR)=348.400 E(VDW )=346.630 E(ELEC)=-16027.955 | | E(HARM)=0.000 E(CDIH)=15.311 E(NCS )=0.000 E(NOE )=32.222 | | 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)=20.078 E(kin)=30.665 temperature=2.200 | | Etotal =34.858 grad(E)=0.238 E(BOND)=34.106 E(ANGL)=26.058 | | E(DIHE)=8.617 E(IMPR)=11.631 E(VDW )=13.876 E(ELEC)=26.712 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=7.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3329.772 E(kin)=5936.492 temperature=425.825 | | Etotal =-9266.264 grad(E)=32.924 E(BOND)=2017.395 E(ANGL)=1720.331 | | E(DIHE)=2291.759 E(IMPR)=347.552 E(VDW )=373.023 E(ELEC)=-16061.442 | | E(HARM)=0.000 E(CDIH)=16.378 E(NCS )=0.000 E(NOE )=28.741 | | 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 200 steps ----------------------- | E(kin)+E(total)=93.185 E(kin)=51.856 temperature=3.720 | | Etotal =76.586 grad(E)=0.268 E(BOND)=43.719 E(ANGL)=34.896 | | E(DIHE)=14.658 E(IMPR)=16.873 E(VDW )=52.383 E(ELEC)=66.208 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=6.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : -0.01531 0.01481 -0.01821 ang. mom. [amu A/ps] : 52243.97881 172772.99199-112501.70680 kin. ener. [Kcal/mol] : 0.21949 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3506.961 E(kin)=5583.082 temperature=400.475 | | Etotal =-9090.043 grad(E)=32.896 E(BOND)=1991.789 E(ANGL)=1764.146 | | E(DIHE)=2317.048 E(IMPR)=498.272 E(VDW )=328.135 E(ELEC)=-16045.927 | | E(HARM)=0.000 E(CDIH)=16.912 E(NCS )=0.000 E(NOE )=39.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3973.168 E(kin)=5621.132 temperature=403.205 | | Etotal =-9594.301 grad(E)=32.420 E(BOND)=1895.030 E(ANGL)=1584.742 | | E(DIHE)=2321.419 E(IMPR)=377.012 E(VDW )=324.232 E(ELEC)=-16139.999 | | E(HARM)=0.000 E(CDIH)=19.368 E(NCS )=0.000 E(NOE )=23.895 | | 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)=-3810.531 E(kin)=5635.404 temperature=404.228 | | Etotal =-9445.935 grad(E)=32.280 E(BOND)=1922.079 E(ANGL)=1645.301 | | E(DIHE)=2321.842 E(IMPR)=398.440 E(VDW )=315.044 E(ELEC)=-16096.789 | | E(HARM)=0.000 E(CDIH)=17.540 E(NCS )=0.000 E(NOE )=30.608 | | 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)=145.719 E(kin)=48.581 temperature=3.485 | | Etotal =123.277 grad(E)=0.312 E(BOND)=42.076 E(ANGL)=49.456 | | E(DIHE)=7.338 E(IMPR)=26.764 E(VDW )=9.295 E(ELEC)=48.978 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=5.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4069.426 E(kin)=5605.102 temperature=402.055 | | Etotal =-9674.527 grad(E)=31.867 E(BOND)=1872.697 E(ANGL)=1576.192 | | E(DIHE)=2288.349 E(IMPR)=372.291 E(VDW )=343.633 E(ELEC)=-16179.186 | | E(HARM)=0.000 E(CDIH)=14.589 E(NCS )=0.000 E(NOE )=36.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4071.007 E(kin)=5586.626 temperature=400.730 | | Etotal =-9657.632 grad(E)=31.918 E(BOND)=1888.753 E(ANGL)=1590.026 | | E(DIHE)=2295.141 E(IMPR)=362.418 E(VDW )=315.330 E(ELEC)=-16154.190 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=31.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.014 E(kin)=44.685 temperature=3.205 | | Etotal =37.419 grad(E)=0.235 E(BOND)=31.941 E(ANGL)=28.721 | | E(DIHE)=11.416 E(IMPR)=16.039 E(VDW )=17.222 E(ELEC)=24.719 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=5.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3940.769 E(kin)=5611.015 temperature=402.479 | | Etotal =-9551.783 grad(E)=32.099 E(BOND)=1905.416 E(ANGL)=1617.664 | | E(DIHE)=2308.491 E(IMPR)=380.429 E(VDW )=315.187 E(ELEC)=-16125.489 | | E(HARM)=0.000 E(CDIH)=15.665 E(NCS )=0.000 E(NOE )=30.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.865 E(kin)=52.662 temperature=3.777 | | Etotal =139.652 grad(E)=0.330 E(BOND)=40.902 E(ANGL)=48.982 | | E(DIHE)=16.442 E(IMPR)=28.481 E(VDW )=13.839 E(ELEC)=48.256 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=5.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4189.298 E(kin)=5607.613 temperature=402.235 | | Etotal =-9796.911 grad(E)=31.423 E(BOND)=1794.061 E(ANGL)=1585.912 | | E(DIHE)=2296.445 E(IMPR)=331.172 E(VDW )=303.631 E(ELEC)=-16165.133 | | E(HARM)=0.000 E(CDIH)=16.678 E(NCS )=0.000 E(NOE )=40.322 | | 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)=-4115.047 E(kin)=5590.829 temperature=401.031 | | Etotal =-9705.876 grad(E)=31.862 E(BOND)=1881.671 E(ANGL)=1591.729 | | E(DIHE)=2289.727 E(IMPR)=347.264 E(VDW )=312.934 E(ELEC)=-16178.448 | | E(HARM)=0.000 E(CDIH)=19.036 E(NCS )=0.000 E(NOE )=30.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.891 E(kin)=29.117 temperature=2.089 | | Etotal =55.773 grad(E)=0.199 E(BOND)=39.623 E(ANGL)=27.451 | | E(DIHE)=4.733 E(IMPR)=14.236 E(VDW )=38.265 E(ELEC)=19.723 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=7.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3998.862 E(kin)=5604.286 temperature=401.996 | | Etotal =-9603.148 grad(E)=32.020 E(BOND)=1897.501 E(ANGL)=1609.019 | | E(DIHE)=2302.237 E(IMPR)=369.374 E(VDW )=314.436 E(ELEC)=-16143.142 | | E(HARM)=0.000 E(CDIH)=16.789 E(NCS )=0.000 E(NOE )=30.639 | | 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 150 steps ----------------------- | E(kin)+E(total)=161.103 E(kin)=47.138 temperature=3.381 | | Etotal =138.979 grad(E)=0.314 E(BOND)=41.999 E(ANGL)=44.723 | | E(DIHE)=16.307 E(IMPR)=29.202 E(VDW )=24.837 E(ELEC)=48.014 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=6.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4222.383 E(kin)=5540.210 temperature=397.400 | | Etotal =-9762.593 grad(E)=31.910 E(BOND)=1917.150 E(ANGL)=1566.117 | | E(DIHE)=2301.308 E(IMPR)=342.153 E(VDW )=429.674 E(ELEC)=-16359.479 | | E(HARM)=0.000 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=29.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4210.633 E(kin)=5580.025 temperature=400.256 | | Etotal =-9790.658 grad(E)=31.784 E(BOND)=1882.320 E(ANGL)=1579.644 | | E(DIHE)=2292.763 E(IMPR)=339.627 E(VDW )=354.807 E(ELEC)=-16284.336 | | E(HARM)=0.000 E(CDIH)=13.636 E(NCS )=0.000 E(NOE )=30.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.841 E(kin)=33.835 temperature=2.427 | | Etotal =42.046 grad(E)=0.161 E(BOND)=29.004 E(ANGL)=22.469 | | E(DIHE)=7.266 E(IMPR)=12.649 E(VDW )=26.261 E(ELEC)=41.651 | | E(HARM)=0.000 E(CDIH)=3.231 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4051.804 E(kin)=5598.221 temperature=401.561 | | Etotal =-9650.025 grad(E)=31.961 E(BOND)=1893.706 E(ANGL)=1601.675 | | E(DIHE)=2299.868 E(IMPR)=361.937 E(VDW )=324.529 E(ELEC)=-16178.441 | | E(HARM)=0.000 E(CDIH)=16.001 E(NCS )=0.000 E(NOE )=30.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.622 E(kin)=45.421 temperature=3.258 | | Etotal =146.700 grad(E)=0.301 E(BOND)=39.705 E(ANGL)=42.286 | | E(DIHE)=15.148 E(IMPR)=29.077 E(VDW )=30.670 E(ELEC)=76.816 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=5.526 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : -0.00713 -0.03673 0.03434 ang. mom. [amu A/ps] :-115152.99270 18909.37240 17210.18697 kin. ener. [Kcal/mol] : 0.72082 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4497.252 E(kin)=5118.689 temperature=367.164 | | Etotal =-9615.941 grad(E)=31.739 E(BOND)=1880.231 E(ANGL)=1612.827 | | E(DIHE)=2301.308 E(IMPR)=479.014 E(VDW )=429.674 E(ELEC)=-16359.479 | | E(HARM)=0.000 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=29.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4849.534 E(kin)=5328.128 temperature=382.187 | | Etotal =-10177.662 grad(E)=29.823 E(BOND)=1694.686 E(ANGL)=1490.229 | | E(DIHE)=2276.591 E(IMPR)=306.698 E(VDW )=396.766 E(ELEC)=-16393.192 | | E(HARM)=0.000 E(CDIH)=20.505 E(NCS )=0.000 E(NOE )=30.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4711.578 E(kin)=5273.642 temperature=378.279 | | Etotal =-9985.220 grad(E)=30.442 E(BOND)=1793.783 E(ANGL)=1519.925 | | E(DIHE)=2284.244 E(IMPR)=359.795 E(VDW )=418.576 E(ELEC)=-16409.337 | | E(HARM)=0.000 E(CDIH)=16.235 E(NCS )=0.000 E(NOE )=31.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.923 E(kin)=54.457 temperature=3.906 | | Etotal =129.282 grad(E)=0.448 E(BOND)=42.038 E(ANGL)=51.516 | | E(DIHE)=8.297 E(IMPR)=38.812 E(VDW )=21.630 E(ELEC)=27.445 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=3.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4838.211 E(kin)=5203.236 temperature=373.229 | | Etotal =-10041.447 grad(E)=30.348 E(BOND)=1773.711 E(ANGL)=1496.538 | | E(DIHE)=2276.730 E(IMPR)=362.355 E(VDW )=358.796 E(ELEC)=-16381.771 | | E(HARM)=0.000 E(CDIH)=24.656 E(NCS )=0.000 E(NOE )=47.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4865.875 E(kin)=5224.578 temperature=374.760 | | Etotal =-10090.453 grad(E)=30.284 E(BOND)=1782.209 E(ANGL)=1496.603 | | E(DIHE)=2282.699 E(IMPR)=339.104 E(VDW )=362.289 E(ELEC)=-16406.728 | | E(HARM)=0.000 E(CDIH)=17.452 E(NCS )=0.000 E(NOE )=35.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.207 E(kin)=30.281 temperature=2.172 | | Etotal =35.599 grad(E)=0.172 E(BOND)=28.461 E(ANGL)=26.256 | | E(DIHE)=8.756 E(IMPR)=14.109 E(VDW )=18.958 E(ELEC)=31.405 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=8.239 | | 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)=-4788.726 E(kin)=5249.110 temperature=376.519 | | Etotal =-10037.836 grad(E)=30.363 E(BOND)=1787.996 E(ANGL)=1508.264 | | E(DIHE)=2283.471 E(IMPR)=349.450 E(VDW )=390.432 E(ELEC)=-16408.032 | | E(HARM)=0.000 E(CDIH)=16.844 E(NCS )=0.000 E(NOE )=33.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.435 E(kin)=50.429 temperature=3.617 | | Etotal =108.439 grad(E)=0.348 E(BOND)=36.361 E(ANGL)=42.516 | | E(DIHE)=8.564 E(IMPR)=30.980 E(VDW )=34.723 E(ELEC)=29.521 | | E(HARM)=0.000 E(CDIH)=3.937 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 596824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4978.642 E(kin)=5282.970 temperature=378.948 | | Etotal =-10261.611 grad(E)=29.508 E(BOND)=1721.011 E(ANGL)=1524.693 | | E(DIHE)=2272.223 E(IMPR)=341.857 E(VDW )=513.200 E(ELEC)=-16685.425 | | E(HARM)=0.000 E(CDIH)=19.110 E(NCS )=0.000 E(NOE )=31.720 | | 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)=-4846.454 E(kin)=5245.846 temperature=376.285 | | Etotal =-10092.301 grad(E)=30.274 E(BOND)=1788.192 E(ANGL)=1517.654 | | E(DIHE)=2276.240 E(IMPR)=354.455 E(VDW )=463.356 E(ELEC)=-16540.420 | | E(HARM)=0.000 E(CDIH)=18.101 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 50 steps ----------------------- | E(kin)+E(total)=56.801 E(kin)=43.949 temperature=3.152 | | Etotal =83.747 grad(E)=0.334 E(BOND)=34.801 E(ANGL)=34.873 | | E(DIHE)=5.619 E(IMPR)=16.996 E(VDW )=49.313 E(ELEC)=84.593 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=4.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4807.969 E(kin)=5248.022 temperature=376.441 | | Etotal =-10055.991 grad(E)=30.333 E(BOND)=1788.062 E(ANGL)=1511.394 | | E(DIHE)=2281.061 E(IMPR)=351.118 E(VDW )=414.740 E(ELEC)=-16452.162 | | E(HARM)=0.000 E(CDIH)=17.263 E(NCS )=0.000 E(NOE )=32.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.672 E(kin)=48.390 temperature=3.471 | | Etotal =104.098 grad(E)=0.346 E(BOND)=35.848 E(ANGL)=40.374 | | E(DIHE)=8.429 E(IMPR)=27.234 E(VDW )=52.879 E(ELEC)=82.832 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=6.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4994.642 E(kin)=5186.497 temperature=372.028 | | Etotal =-10181.139 grad(E)=30.157 E(BOND)=1768.806 E(ANGL)=1488.743 | | E(DIHE)=2275.774 E(IMPR)=372.441 E(VDW )=465.577 E(ELEC)=-16612.345 | | E(HARM)=0.000 E(CDIH)=17.161 E(NCS )=0.000 E(NOE )=42.706 | | 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)=-4978.869 E(kin)=5228.481 temperature=375.040 | | Etotal =-10207.350 grad(E)=30.070 E(BOND)=1772.993 E(ANGL)=1496.675 | | E(DIHE)=2283.686 E(IMPR)=347.962 E(VDW )=504.839 E(ELEC)=-16660.571 | | E(HARM)=0.000 E(CDIH)=16.884 E(NCS )=0.000 E(NOE )=30.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.924 E(kin)=40.312 temperature=2.892 | | Etotal =43.138 grad(E)=0.230 E(BOND)=27.698 E(ANGL)=30.395 | | E(DIHE)=9.727 E(IMPR)=14.086 E(VDW )=34.027 E(ELEC)=33.685 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=5.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4850.694 E(kin)=5243.137 temperature=376.091 | | Etotal =-10093.831 grad(E)=30.267 E(BOND)=1784.294 E(ANGL)=1507.714 | | E(DIHE)=2281.717 E(IMPR)=350.329 E(VDW )=437.265 E(ELEC)=-16504.264 | | E(HARM)=0.000 E(CDIH)=17.168 E(NCS )=0.000 E(NOE )=31.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.270 E(kin)=47.266 temperature=3.390 | | Etotal =113.526 grad(E)=0.341 E(BOND)=34.615 E(ANGL)=38.654 | | E(DIHE)=8.845 E(IMPR)=24.652 E(VDW )=62.519 E(ELEC)=116.505 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=6.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.02576 -0.00788 0.00497 ang. mom. [amu A/ps] : -58143.64137 5659.74505-154641.32953 kin. ener. [Kcal/mol] : 0.20969 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5087.676 E(kin)=4928.538 temperature=353.525 | | Etotal =-10016.214 grad(E)=30.148 E(BOND)=1738.449 E(ANGL)=1535.048 | | E(DIHE)=2275.774 E(IMPR)=521.417 E(VDW )=465.577 E(ELEC)=-16612.345 | | E(HARM)=0.000 E(CDIH)=17.161 E(NCS )=0.000 E(NOE )=42.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5557.798 E(kin)=4926.794 temperature=353.400 | | Etotal =-10484.592 grad(E)=28.817 E(BOND)=1688.822 E(ANGL)=1417.905 | | E(DIHE)=2293.942 E(IMPR)=345.350 E(VDW )=435.838 E(ELEC)=-16705.002 | | E(HARM)=0.000 E(CDIH)=12.682 E(NCS )=0.000 E(NOE )=25.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5389.468 E(kin)=4935.438 temperature=354.020 | | Etotal =-10324.906 grad(E)=29.514 E(BOND)=1715.298 E(ANGL)=1471.906 | | E(DIHE)=2301.193 E(IMPR)=375.360 E(VDW )=457.616 E(ELEC)=-16694.492 | | E(HARM)=0.000 E(CDIH)=14.513 E(NCS )=0.000 E(NOE )=33.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.036 E(kin)=44.997 temperature=3.228 | | Etotal =120.964 grad(E)=0.317 E(BOND)=33.170 E(ANGL)=45.737 | | E(DIHE)=15.345 E(IMPR)=41.726 E(VDW )=18.892 E(ELEC)=39.530 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=4.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5682.720 E(kin)=4871.709 temperature=349.448 | | Etotal =-10554.429 grad(E)=29.311 E(BOND)=1708.142 E(ANGL)=1454.925 | | E(DIHE)=2287.784 E(IMPR)=339.070 E(VDW )=551.338 E(ELEC)=-16941.603 | | E(HARM)=0.000 E(CDIH)=16.571 E(NCS )=0.000 E(NOE )=29.345 | | 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)=-5617.992 E(kin)=4895.429 temperature=351.150 | | Etotal =-10513.420 grad(E)=29.182 E(BOND)=1691.994 E(ANGL)=1430.305 | | E(DIHE)=2293.227 E(IMPR)=335.913 E(VDW )=483.157 E(ELEC)=-16796.040 | | E(HARM)=0.000 E(CDIH)=16.793 E(NCS )=0.000 E(NOE )=31.231 | | 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)=39.749 E(kin)=34.669 temperature=2.487 | | Etotal =53.039 grad(E)=0.380 E(BOND)=28.089 E(ANGL)=31.203 | | E(DIHE)=5.826 E(IMPR)=9.276 E(VDW )=26.152 E(ELEC)=68.588 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=1.983 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5503.730 E(kin)=4915.433 temperature=352.585 | | Etotal =-10419.163 grad(E)=29.348 E(BOND)=1703.646 E(ANGL)=1451.105 | | E(DIHE)=2297.210 E(IMPR)=355.636 E(VDW )=470.386 E(ELEC)=-16745.266 | | E(HARM)=0.000 E(CDIH)=15.653 E(NCS )=0.000 E(NOE )=32.466 | | 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 100 steps ----------------------- | E(kin)+E(total)=156.088 E(kin)=44.872 temperature=3.219 | | Etotal =132.692 grad(E)=0.387 E(BOND)=32.869 E(ANGL)=44.333 | | E(DIHE)=12.271 E(IMPR)=36.091 E(VDW )=26.144 E(ELEC)=75.574 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=3.831 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5778.641 E(kin)=4878.865 temperature=349.962 | | Etotal =-10657.506 grad(E)=29.160 E(BOND)=1633.938 E(ANGL)=1451.801 | | E(DIHE)=2277.656 E(IMPR)=334.384 E(VDW )=521.692 E(ELEC)=-16920.339 | | E(HARM)=0.000 E(CDIH)=16.762 E(NCS )=0.000 E(NOE )=26.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5718.069 E(kin)=4891.255 temperature=350.850 | | Etotal =-10609.324 grad(E)=29.011 E(BOND)=1679.416 E(ANGL)=1402.614 | | E(DIHE)=2290.202 E(IMPR)=335.415 E(VDW )=529.380 E(ELEC)=-16891.505 | | E(HARM)=0.000 E(CDIH)=14.864 E(NCS )=0.000 E(NOE )=30.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.105 E(kin)=34.801 temperature=2.496 | | Etotal =47.180 grad(E)=0.325 E(BOND)=31.209 E(ANGL)=38.386 | | E(DIHE)=8.208 E(IMPR)=13.120 E(VDW )=24.761 E(ELEC)=31.968 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=2.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5575.176 E(kin)=4907.374 temperature=352.007 | | Etotal =-10482.550 grad(E)=29.236 E(BOND)=1695.569 E(ANGL)=1434.941 | | E(DIHE)=2294.874 E(IMPR)=348.896 E(VDW )=490.051 E(ELEC)=-16794.013 | | E(HARM)=0.000 E(CDIH)=15.390 E(NCS )=0.000 E(NOE )=31.741 | | 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)=163.446 E(kin)=43.313 temperature=3.107 | | Etotal =143.234 grad(E)=0.401 E(BOND)=34.284 E(ANGL)=48.208 | | E(DIHE)=11.565 E(IMPR)=31.885 E(VDW )=37.860 E(ELEC)=94.344 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=3.550 | | 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 596039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5795.065 E(kin)=4838.353 temperature=347.056 | | Etotal =-10633.418 grad(E)=29.212 E(BOND)=1637.703 E(ANGL)=1487.611 | | E(DIHE)=2298.671 E(IMPR)=328.835 E(VDW )=444.826 E(ELEC)=-16883.834 | | E(HARM)=0.000 E(CDIH)=15.842 E(NCS )=0.000 E(NOE )=36.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5797.070 E(kin)=4881.348 temperature=350.140 | | Etotal =-10678.418 grad(E)=28.867 E(BOND)=1664.090 E(ANGL)=1422.928 | | E(DIHE)=2287.525 E(IMPR)=321.191 E(VDW )=484.020 E(ELEC)=-16908.161 | | E(HARM)=0.000 E(CDIH)=14.156 E(NCS )=0.000 E(NOE )=35.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.595 E(kin)=39.918 temperature=2.863 | | Etotal =41.536 grad(E)=0.374 E(BOND)=32.820 E(ANGL)=36.181 | | E(DIHE)=8.453 E(IMPR)=13.802 E(VDW )=31.579 E(ELEC)=35.674 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=3.908 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5630.650 E(kin)=4900.867 temperature=351.540 | | Etotal =-10531.517 grad(E)=29.144 E(BOND)=1687.700 E(ANGL)=1431.938 | | E(DIHE)=2293.037 E(IMPR)=341.970 E(VDW )=488.543 E(ELEC)=-16822.550 | | E(HARM)=0.000 E(CDIH)=15.082 E(NCS )=0.000 E(NOE )=32.764 | | 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)=171.256 E(kin)=43.959 temperature=3.153 | | Etotal =151.695 grad(E)=0.425 E(BOND)=36.560 E(ANGL)=45.796 | | E(DIHE)=11.327 E(IMPR)=30.887 E(VDW )=36.486 E(ELEC)=97.143 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=4.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : -0.03850 0.04832 -0.00253 ang. mom. [amu A/ps] : -15119.40868-127849.50017-126004.06342 kin. ener. [Kcal/mol] : 1.06854 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5971.658 E(kin)=4512.987 temperature=323.717 | | Etotal =-10484.646 grad(E)=29.311 E(BOND)=1608.530 E(ANGL)=1534.023 | | E(DIHE)=2298.671 E(IMPR)=460.369 E(VDW )=444.826 E(ELEC)=-16883.834 | | E(HARM)=0.000 E(CDIH)=15.842 E(NCS )=0.000 E(NOE )=36.929 | | 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 596115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6381.407 E(kin)=4525.020 temperature=324.580 | | Etotal =-10906.427 grad(E)=28.476 E(BOND)=1601.238 E(ANGL)=1342.271 | | E(DIHE)=2289.877 E(IMPR)=338.898 E(VDW )=516.782 E(ELEC)=-17048.680 | | E(HARM)=0.000 E(CDIH)=18.464 E(NCS )=0.000 E(NOE )=34.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6236.946 E(kin)=4581.337 temperature=328.620 | | Etotal =-10818.284 grad(E)=28.353 E(BOND)=1607.826 E(ANGL)=1371.352 | | E(DIHE)=2288.927 E(IMPR)=337.831 E(VDW )=507.732 E(ELEC)=-16989.470 | | E(HARM)=0.000 E(CDIH)=16.797 E(NCS )=0.000 E(NOE )=40.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.377 E(kin)=38.821 temperature=2.785 | | Etotal =106.237 grad(E)=0.307 E(BOND)=30.060 E(ANGL)=44.302 | | E(DIHE)=7.786 E(IMPR)=30.879 E(VDW )=18.557 E(ELEC)=48.075 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=5.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6567.658 E(kin)=4537.905 temperature=325.505 | | Etotal =-11105.564 grad(E)=27.832 E(BOND)=1564.621 E(ANGL)=1309.764 | | E(DIHE)=2299.489 E(IMPR)=322.569 E(VDW )=590.723 E(ELEC)=-17245.605 | | E(HARM)=0.000 E(CDIH)=17.133 E(NCS )=0.000 E(NOE )=35.743 | | 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)=-6472.591 E(kin)=4553.549 temperature=326.627 | | Etotal =-11026.140 grad(E)=27.995 E(BOND)=1575.253 E(ANGL)=1306.886 | | E(DIHE)=2298.894 E(IMPR)=337.729 E(VDW )=554.352 E(ELEC)=-17146.179 | | E(HARM)=0.000 E(CDIH)=15.314 E(NCS )=0.000 E(NOE )=31.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.631 E(kin)=28.790 temperature=2.065 | | Etotal =59.853 grad(E)=0.279 E(BOND)=19.351 E(ANGL)=22.870 | | E(DIHE)=6.598 E(IMPR)=11.949 E(VDW )=17.581 E(ELEC)=65.810 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=3.624 | | 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)=-6354.769 E(kin)=4567.443 temperature=327.623 | | Etotal =-10922.212 grad(E)=28.174 E(BOND)=1591.540 E(ANGL)=1339.119 | | E(DIHE)=2293.911 E(IMPR)=337.780 E(VDW )=531.042 E(ELEC)=-17067.824 | | E(HARM)=0.000 E(CDIH)=16.056 E(NCS )=0.000 E(NOE )=36.165 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.151 E(kin)=36.892 temperature=2.646 | | Etotal =135.039 grad(E)=0.344 E(BOND)=30.071 E(ANGL)=47.768 | | E(DIHE)=8.770 E(IMPR)=23.412 E(VDW )=29.497 E(ELEC)=97.265 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=6.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6637.993 E(kin)=4560.627 temperature=327.134 | | Etotal =-11198.620 grad(E)=27.866 E(BOND)=1523.121 E(ANGL)=1317.173 | | E(DIHE)=2307.846 E(IMPR)=320.110 E(VDW )=665.426 E(ELEC)=-17384.214 | | E(HARM)=0.000 E(CDIH)=16.206 E(NCS )=0.000 E(NOE )=35.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6612.723 E(kin)=4540.616 temperature=325.699 | | Etotal =-11153.339 grad(E)=27.781 E(BOND)=1569.874 E(ANGL)=1311.007 | | E(DIHE)=2310.933 E(IMPR)=311.812 E(VDW )=672.045 E(ELEC)=-17376.756 | | E(HARM)=0.000 E(CDIH)=16.084 E(NCS )=0.000 E(NOE )=31.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.429 E(kin)=23.227 temperature=1.666 | | Etotal =29.125 grad(E)=0.166 E(BOND)=29.557 E(ANGL)=22.670 | | E(DIHE)=7.459 E(IMPR)=12.493 E(VDW )=42.025 E(ELEC)=46.518 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=2.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6440.753 E(kin)=4558.501 temperature=326.982 | | Etotal =-10999.254 grad(E)=28.043 E(BOND)=1584.318 E(ANGL)=1329.748 | | E(DIHE)=2299.585 E(IMPR)=329.124 E(VDW )=578.043 E(ELEC)=-17170.802 | | E(HARM)=0.000 E(CDIH)=16.065 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 150 steps ----------------------- | E(kin)+E(total)=174.862 E(kin)=35.314 temperature=2.533 | | Etotal =155.919 grad(E)=0.350 E(BOND)=31.597 E(ANGL)=43.222 | | E(DIHE)=11.585 E(IMPR)=23.818 E(VDW )=74.746 E(ELEC)=168.038 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=5.811 | | 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 602751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6557.737 E(kin)=4602.498 temperature=330.138 | | Etotal =-11160.235 grad(E)=27.681 E(BOND)=1544.813 E(ANGL)=1340.658 | | E(DIHE)=2280.552 E(IMPR)=301.686 E(VDW )=547.344 E(ELEC)=-17221.296 | | E(HARM)=0.000 E(CDIH)=10.000 E(NCS )=0.000 E(NOE )=36.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6604.873 E(kin)=4521.233 temperature=324.309 | | Etotal =-11126.106 grad(E)=27.782 E(BOND)=1564.824 E(ANGL)=1326.848 | | E(DIHE)=2300.155 E(IMPR)=317.852 E(VDW )=601.289 E(ELEC)=-17285.900 | | E(HARM)=0.000 E(CDIH)=15.791 E(NCS )=0.000 E(NOE )=33.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.833 E(kin)=32.330 temperature=2.319 | | Etotal =53.375 grad(E)=0.258 E(BOND)=25.601 E(ANGL)=26.893 | | E(DIHE)=11.041 E(IMPR)=11.100 E(VDW )=31.812 E(ELEC)=69.100 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=2.193 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6481.783 E(kin)=4549.184 temperature=326.314 | | Etotal =-11030.967 grad(E)=27.978 E(BOND)=1579.444 E(ANGL)=1329.023 | | E(DIHE)=2299.727 E(IMPR)=326.306 E(VDW )=583.855 E(ELEC)=-17199.576 | | E(HARM)=0.000 E(CDIH)=15.997 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.843 E(kin)=38.171 temperature=2.738 | | Etotal =148.197 grad(E)=0.348 E(BOND)=31.367 E(ANGL)=39.793 | | E(DIHE)=11.454 E(IMPR)=21.911 E(VDW )=67.413 E(ELEC)=157.656 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=5.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.02067 -0.02799 0.00372 ang. mom. [amu A/ps] : 155640.42987 159409.34992 57217.75662 kin. ener. [Kcal/mol] : 0.34212 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6789.257 E(kin)=4237.734 temperature=303.973 | | Etotal =-11026.991 grad(E)=27.939 E(BOND)=1516.914 E(ANGL)=1383.831 | | E(DIHE)=2280.552 E(IMPR)=419.656 E(VDW )=547.344 E(ELEC)=-17221.296 | | E(HARM)=0.000 E(CDIH)=10.000 E(NCS )=0.000 E(NOE )=36.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7237.985 E(kin)=4229.761 temperature=303.401 | | Etotal =-11467.746 grad(E)=26.838 E(BOND)=1450.486 E(ANGL)=1251.937 | | E(DIHE)=2289.149 E(IMPR)=299.322 E(VDW )=639.555 E(ELEC)=-17442.262 | | E(HARM)=0.000 E(CDIH)=12.208 E(NCS )=0.000 E(NOE )=31.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7072.997 E(kin)=4236.989 temperature=303.920 | | Etotal =-11309.986 grad(E)=27.318 E(BOND)=1550.778 E(ANGL)=1263.342 | | E(DIHE)=2292.925 E(IMPR)=313.909 E(VDW )=552.919 E(ELEC)=-17334.485 | | E(HARM)=0.000 E(CDIH)=14.601 E(NCS )=0.000 E(NOE )=36.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.799 E(kin)=37.010 temperature=2.655 | | Etotal =115.920 grad(E)=0.331 E(BOND)=32.703 E(ANGL)=40.330 | | E(DIHE)=6.404 E(IMPR)=25.266 E(VDW )=31.057 E(ELEC)=62.227 | | E(HARM)=0.000 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=3.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7291.538 E(kin)=4220.008 temperature=302.702 | | Etotal =-11511.546 grad(E)=27.005 E(BOND)=1515.523 E(ANGL)=1204.289 | | E(DIHE)=2301.281 E(IMPR)=287.670 E(VDW )=676.499 E(ELEC)=-17548.420 | | E(HARM)=0.000 E(CDIH)=15.140 E(NCS )=0.000 E(NOE )=36.472 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7279.175 E(kin)=4189.327 temperature=300.501 | | Etotal =-11468.502 grad(E)=27.045 E(BOND)=1533.885 E(ANGL)=1215.513 | | E(DIHE)=2303.997 E(IMPR)=294.506 E(VDW )=695.358 E(ELEC)=-17555.990 | | E(HARM)=0.000 E(CDIH)=14.772 E(NCS )=0.000 E(NOE )=29.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.931 E(kin)=23.193 temperature=1.664 | | Etotal =24.587 grad(E)=0.226 E(BOND)=26.392 E(ANGL)=18.331 | | E(DIHE)=8.007 E(IMPR)=16.347 E(VDW )=36.002 E(ELEC)=36.222 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=5.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7176.086 E(kin)=4213.158 temperature=302.210 | | Etotal =-11389.244 grad(E)=27.181 E(BOND)=1542.332 E(ANGL)=1239.428 | | E(DIHE)=2298.461 E(IMPR)=304.208 E(VDW )=624.138 E(ELEC)=-17445.237 | | E(HARM)=0.000 E(CDIH)=14.686 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 100 steps ----------------------- | E(kin)+E(total)=141.661 E(kin)=39.010 temperature=2.798 | | Etotal =115.338 grad(E)=0.315 E(BOND)=30.893 E(ANGL)=39.410 | | E(DIHE)=9.122 E(IMPR)=23.386 E(VDW )=78.756 E(ELEC)=121.895 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=5.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7367.979 E(kin)=4157.843 temperature=298.243 | | Etotal =-11525.822 grad(E)=26.921 E(BOND)=1497.801 E(ANGL)=1228.254 | | E(DIHE)=2302.624 E(IMPR)=273.632 E(VDW )=542.264 E(ELEC)=-17414.348 | | E(HARM)=0.000 E(CDIH)=11.962 E(NCS )=0.000 E(NOE )=31.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7331.880 E(kin)=4190.227 temperature=300.566 | | Etotal =-11522.106 grad(E)=26.982 E(BOND)=1533.686 E(ANGL)=1215.519 | | E(DIHE)=2290.579 E(IMPR)=295.730 E(VDW )=617.268 E(ELEC)=-17520.561 | | E(HARM)=0.000 E(CDIH)=13.246 E(NCS )=0.000 E(NOE )=32.425 | | 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)=22.475 E(kin)=26.817 temperature=1.924 | | Etotal =35.073 grad(E)=0.292 E(BOND)=26.947 E(ANGL)=21.402 | | E(DIHE)=5.502 E(IMPR)=12.875 E(VDW )=44.715 E(ELEC)=43.322 | | E(HARM)=0.000 E(CDIH)=3.515 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)=-7228.017 E(kin)=4205.514 temperature=301.662 | | Etotal =-11433.531 grad(E)=27.115 E(BOND)=1539.450 E(ANGL)=1231.458 | | E(DIHE)=2295.834 E(IMPR)=301.382 E(VDW )=621.848 E(ELEC)=-17470.345 | | E(HARM)=0.000 E(CDIH)=14.206 E(NCS )=0.000 E(NOE )=32.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.625 E(kin)=37.028 temperature=2.656 | | Etotal =114.897 grad(E)=0.321 E(BOND)=29.915 E(ANGL)=36.265 | | E(DIHE)=8.909 E(IMPR)=20.877 E(VDW )=69.369 E(ELEC)=108.591 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=5.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7458.606 E(kin)=4207.915 temperature=301.834 | | Etotal =-11666.521 grad(E)=26.649 E(BOND)=1527.788 E(ANGL)=1175.058 | | E(DIHE)=2294.133 E(IMPR)=309.563 E(VDW )=627.261 E(ELEC)=-17648.347 | | E(HARM)=0.000 E(CDIH)=19.649 E(NCS )=0.000 E(NOE )=28.374 | | 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)=-7402.206 E(kin)=4194.252 temperature=300.854 | | Etotal =-11596.458 grad(E)=26.892 E(BOND)=1524.241 E(ANGL)=1213.548 | | E(DIHE)=2299.274 E(IMPR)=294.490 E(VDW )=556.098 E(ELEC)=-17531.945 | | E(HARM)=0.000 E(CDIH)=14.769 E(NCS )=0.000 E(NOE )=33.066 | | 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)=42.035 E(kin)=31.028 temperature=2.226 | | Etotal =53.536 grad(E)=0.297 E(BOND)=18.241 E(ANGL)=23.013 | | E(DIHE)=3.885 E(IMPR)=14.673 E(VDW )=41.452 E(ELEC)=86.085 | | E(HARM)=0.000 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=8.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7271.565 E(kin)=4202.698 temperature=301.460 | | Etotal =-11474.263 grad(E)=27.059 E(BOND)=1535.648 E(ANGL)=1226.981 | | E(DIHE)=2296.694 E(IMPR)=299.659 E(VDW )=605.411 E(ELEC)=-17485.745 | | E(HARM)=0.000 E(CDIH)=14.347 E(NCS )=0.000 E(NOE )=32.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.605 E(kin)=35.955 temperature=2.579 | | Etotal =124.879 grad(E)=0.330 E(BOND)=28.244 E(ANGL)=34.335 | | E(DIHE)=8.094 E(IMPR)=19.738 E(VDW )=69.636 E(ELEC)=106.809 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=6.222 | | 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] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00434 0.02710 0.02903 ang. mom. [amu A/ps] : -16182.97920 12813.77772-140217.54270 kin. ener. [Kcal/mol] : 0.44602 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7788.266 E(kin)=3770.810 temperature=270.481 | | Etotal =-11559.076 grad(E)=26.967 E(BOND)=1502.004 E(ANGL)=1216.768 | | E(DIHE)=2294.133 E(IMPR)=401.082 E(VDW )=627.261 E(ELEC)=-17648.347 | | E(HARM)=0.000 E(CDIH)=19.649 E(NCS )=0.000 E(NOE )=28.374 | | 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 606822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8068.400 E(kin)=3914.403 temperature=280.781 | | Etotal =-11982.803 grad(E)=25.992 E(BOND)=1455.478 E(ANGL)=1088.655 | | E(DIHE)=2287.509 E(IMPR)=285.319 E(VDW )=615.858 E(ELEC)=-17762.655 | | E(HARM)=0.000 E(CDIH)=12.438 E(NCS )=0.000 E(NOE )=34.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7953.046 E(kin)=3870.970 temperature=277.665 | | Etotal =-11824.016 grad(E)=26.231 E(BOND)=1485.843 E(ANGL)=1149.837 | | E(DIHE)=2302.960 E(IMPR)=295.295 E(VDW )=576.887 E(ELEC)=-17682.755 | | E(HARM)=0.000 E(CDIH)=14.856 E(NCS )=0.000 E(NOE )=33.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.963 E(kin)=33.170 temperature=2.379 | | Etotal =86.974 grad(E)=0.242 E(BOND)=31.874 E(ANGL)=31.709 | | E(DIHE)=7.783 E(IMPR)=21.408 E(VDW )=20.911 E(ELEC)=27.731 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=3.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8173.913 E(kin)=3865.670 temperature=277.285 | | Etotal =-12039.583 grad(E)=25.644 E(BOND)=1462.601 E(ANGL)=1090.629 | | E(DIHE)=2294.887 E(IMPR)=269.515 E(VDW )=660.856 E(ELEC)=-17863.881 | | E(HARM)=0.000 E(CDIH)=14.096 E(NCS )=0.000 E(NOE )=31.714 | | 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)=-8123.851 E(kin)=3844.930 temperature=275.797 | | Etotal =-11968.782 grad(E)=25.945 E(BOND)=1466.332 E(ANGL)=1095.679 | | E(DIHE)=2290.290 E(IMPR)=277.293 E(VDW )=664.042 E(ELEC)=-17808.349 | | E(HARM)=0.000 E(CDIH)=15.438 E(NCS )=0.000 E(NOE )=30.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.388 E(kin)=28.060 temperature=2.013 | | Etotal =36.001 grad(E)=0.176 E(BOND)=28.417 E(ANGL)=17.050 | | E(DIHE)=6.722 E(IMPR)=8.292 E(VDW )=19.636 E(ELEC)=32.233 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=2.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8038.449 E(kin)=3857.950 temperature=276.731 | | Etotal =-11896.399 grad(E)=26.088 E(BOND)=1476.087 E(ANGL)=1122.758 | | E(DIHE)=2296.625 E(IMPR)=286.294 E(VDW )=620.464 E(ELEC)=-17745.552 | | E(HARM)=0.000 E(CDIH)=15.147 E(NCS )=0.000 E(NOE )=31.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.608 E(kin)=33.366 temperature=2.393 | | Etotal =98.334 grad(E)=0.256 E(BOND)=31.732 E(ANGL)=37.167 | | E(DIHE)=9.645 E(IMPR)=18.562 E(VDW )=48.067 E(ELEC)=69.624 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=3.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8148.690 E(kin)=3803.530 temperature=272.828 | | Etotal =-11952.220 grad(E)=25.961 E(BOND)=1466.089 E(ANGL)=1116.392 | | E(DIHE)=2303.946 E(IMPR)=262.694 E(VDW )=721.679 E(ELEC)=-17869.706 | | E(HARM)=0.000 E(CDIH)=16.475 E(NCS )=0.000 E(NOE )=30.212 | | 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)=-8172.762 E(kin)=3829.586 temperature=274.697 | | Etotal =-12002.348 grad(E)=25.850 E(BOND)=1455.543 E(ANGL)=1110.371 | | E(DIHE)=2295.113 E(IMPR)=273.634 E(VDW )=690.750 E(ELEC)=-17870.620 | | E(HARM)=0.000 E(CDIH)=15.230 E(NCS )=0.000 E(NOE )=27.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.110 E(kin)=27.310 temperature=1.959 | | Etotal =29.159 grad(E)=0.230 E(BOND)=25.632 E(ANGL)=15.223 | | E(DIHE)=3.798 E(IMPR)=8.301 E(VDW )=14.753 E(ELEC)=22.669 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=3.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8083.220 E(kin)=3848.495 temperature=276.053 | | Etotal =-11931.715 grad(E)=26.009 E(BOND)=1469.239 E(ANGL)=1118.629 | | E(DIHE)=2296.121 E(IMPR)=282.074 E(VDW )=643.893 E(ELEC)=-17787.241 | | E(HARM)=0.000 E(CDIH)=15.175 E(NCS )=0.000 E(NOE )=30.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.089 E(kin)=34.200 temperature=2.453 | | Etotal =96.043 grad(E)=0.272 E(BOND)=31.370 E(ANGL)=32.129 | | E(DIHE)=8.205 E(IMPR)=16.979 E(VDW )=52.064 E(ELEC)=82.939 | | E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=4.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8229.101 E(kin)=3815.513 temperature=273.687 | | Etotal =-12044.615 grad(E)=25.922 E(BOND)=1473.664 E(ANGL)=1133.805 | | E(DIHE)=2282.469 E(IMPR)=274.351 E(VDW )=746.233 E(ELEC)=-18005.367 | | E(HARM)=0.000 E(CDIH)=14.935 E(NCS )=0.000 E(NOE )=35.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8198.716 E(kin)=3844.415 temperature=275.760 | | Etotal =-12043.131 grad(E)=25.801 E(BOND)=1454.571 E(ANGL)=1111.429 | | E(DIHE)=2298.995 E(IMPR)=267.456 E(VDW )=716.266 E(ELEC)=-17936.516 | | E(HARM)=0.000 E(CDIH)=15.803 E(NCS )=0.000 E(NOE )=28.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.271 E(kin)=22.326 temperature=1.601 | | Etotal =40.491 grad(E)=0.184 E(BOND)=27.295 E(ANGL)=14.099 | | E(DIHE)=7.652 E(IMPR)=8.247 E(VDW )=16.123 E(ELEC)=37.499 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=3.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8112.094 E(kin)=3847.475 temperature=275.980 | | Etotal =-11959.569 grad(E)=25.957 E(BOND)=1465.572 E(ANGL)=1116.829 | | E(DIHE)=2296.840 E(IMPR)=278.420 E(VDW )=661.986 E(ELEC)=-17824.560 | | E(HARM)=0.000 E(CDIH)=15.332 E(NCS )=0.000 E(NOE )=30.013 | | 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)=108.683 E(kin)=31.701 temperature=2.274 | | Etotal =98.263 grad(E)=0.268 E(BOND)=31.059 E(ANGL)=28.872 | | E(DIHE)=8.166 E(IMPR)=16.531 E(VDW )=55.498 E(ELEC)=98.432 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=4.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.03449 0.01272 0.00278 ang. mom. [amu A/ps] :-208594.05612 237082.77564-243791.30169 kin. ener. [Kcal/mol] : 0.37976 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8484.890 E(kin)=3460.316 temperature=248.209 | | Etotal =-11945.206 grad(E)=26.376 E(BOND)=1449.034 E(ANGL)=1173.710 | | E(DIHE)=2282.469 E(IMPR)=358.484 E(VDW )=746.233 E(ELEC)=-18005.367 | | E(HARM)=0.000 E(CDIH)=14.935 E(NCS )=0.000 E(NOE )=35.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8893.330 E(kin)=3491.029 temperature=250.412 | | Etotal =-12384.359 grad(E)=25.257 E(BOND)=1376.108 E(ANGL)=1033.181 | | E(DIHE)=2307.855 E(IMPR)=245.238 E(VDW )=645.182 E(ELEC)=-18038.775 | | E(HARM)=0.000 E(CDIH)=12.232 E(NCS )=0.000 E(NOE )=34.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8745.074 E(kin)=3535.557 temperature=253.606 | | Etotal =-12280.631 grad(E)=25.497 E(BOND)=1378.821 E(ANGL)=1064.716 | | E(DIHE)=2296.908 E(IMPR)=268.808 E(VDW )=693.444 E(ELEC)=-18031.893 | | E(HARM)=0.000 E(CDIH)=14.703 E(NCS )=0.000 E(NOE )=33.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.214 E(kin)=35.131 temperature=2.520 | | Etotal =100.528 grad(E)=0.276 E(BOND)=23.343 E(ANGL)=28.201 | | E(DIHE)=6.899 E(IMPR)=21.995 E(VDW )=34.929 E(ELEC)=26.655 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=3.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8997.522 E(kin)=3499.561 temperature=251.024 | | Etotal =-12497.084 grad(E)=24.975 E(BOND)=1342.766 E(ANGL)=1049.030 | | E(DIHE)=2292.821 E(IMPR)=250.936 E(VDW )=749.390 E(ELEC)=-18235.056 | | E(HARM)=0.000 E(CDIH)=13.079 E(NCS )=0.000 E(NOE )=39.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8947.322 E(kin)=3497.985 temperature=250.911 | | Etotal =-12445.308 grad(E)=25.133 E(BOND)=1358.935 E(ANGL)=1025.575 | | E(DIHE)=2296.142 E(IMPR)=258.394 E(VDW )=696.088 E(ELEC)=-18127.948 | | E(HARM)=0.000 E(CDIH)=13.300 E(NCS )=0.000 E(NOE )=34.207 | | 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)=24.145 E(kin)=20.651 temperature=1.481 | | Etotal =29.648 grad(E)=0.140 E(BOND)=24.353 E(ANGL)=17.250 | | E(DIHE)=4.959 E(IMPR)=10.029 E(VDW )=27.761 E(ELEC)=48.989 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=3.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8846.198 E(kin)=3516.771 temperature=252.259 | | Etotal =-12362.970 grad(E)=25.315 E(BOND)=1368.878 E(ANGL)=1045.146 | | E(DIHE)=2296.525 E(IMPR)=263.601 E(VDW )=694.766 E(ELEC)=-18079.920 | | E(HARM)=0.000 E(CDIH)=14.001 E(NCS )=0.000 E(NOE )=34.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.026 E(kin)=34.398 temperature=2.467 | | Etotal =110.779 grad(E)=0.285 E(BOND)=25.843 E(ANGL)=30.487 | | E(DIHE)=6.020 E(IMPR)=17.869 E(VDW )=31.577 E(ELEC)=62.144 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=3.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9015.700 E(kin)=3491.203 temperature=250.425 | | Etotal =-12506.904 grad(E)=25.108 E(BOND)=1358.733 E(ANGL)=1016.863 | | E(DIHE)=2295.644 E(IMPR)=262.335 E(VDW )=779.361 E(ELEC)=-18260.849 | | E(HARM)=0.000 E(CDIH)=10.725 E(NCS )=0.000 E(NOE )=30.284 | | 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)=-8993.823 E(kin)=3487.878 temperature=250.186 | | Etotal =-12481.701 grad(E)=25.046 E(BOND)=1350.665 E(ANGL)=1019.982 | | E(DIHE)=2287.784 E(IMPR)=267.557 E(VDW )=794.563 E(ELEC)=-18249.251 | | E(HARM)=0.000 E(CDIH)=13.467 E(NCS )=0.000 E(NOE )=33.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.944 E(kin)=20.200 temperature=1.449 | | Etotal =23.410 grad(E)=0.198 E(BOND)=20.284 E(ANGL)=17.516 | | E(DIHE)=4.600 E(IMPR)=11.363 E(VDW )=12.005 E(ELEC)=20.350 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=4.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8895.407 E(kin)=3507.140 temperature=251.568 | | Etotal =-12402.547 grad(E)=25.225 E(BOND)=1362.807 E(ANGL)=1036.758 | | E(DIHE)=2293.612 E(IMPR)=264.920 E(VDW )=728.032 E(ELEC)=-18136.364 | | E(HARM)=0.000 E(CDIH)=13.823 E(NCS )=0.000 E(NOE )=33.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.501 E(kin)=33.322 temperature=2.390 | | Etotal =107.223 grad(E)=0.289 E(BOND)=25.614 E(ANGL)=29.370 | | E(DIHE)=6.942 E(IMPR)=16.105 E(VDW )=54.092 E(ELEC)=95.312 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=3.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9092.298 E(kin)=3459.953 temperature=248.183 | | Etotal =-12552.251 grad(E)=25.007 E(BOND)=1395.910 E(ANGL)=1027.604 | | E(DIHE)=2294.751 E(IMPR)=251.509 E(VDW )=770.146 E(ELEC)=-18335.333 | | E(HARM)=0.000 E(CDIH)=13.287 E(NCS )=0.000 E(NOE )=29.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9063.126 E(kin)=3493.791 temperature=250.610 | | Etotal =-12556.917 grad(E)=24.934 E(BOND)=1358.123 E(ANGL)=1015.583 | | E(DIHE)=2301.520 E(IMPR)=265.126 E(VDW )=765.076 E(ELEC)=-18308.944 | | E(HARM)=0.000 E(CDIH)=13.744 E(NCS )=0.000 E(NOE )=32.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.695 E(kin)=21.063 temperature=1.511 | | Etotal =35.739 grad(E)=0.175 E(BOND)=20.105 E(ANGL)=17.710 | | E(DIHE)=9.748 E(IMPR)=9.887 E(VDW )=13.459 E(ELEC)=27.447 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=3.137 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8937.336 E(kin)=3503.803 temperature=251.328 | | Etotal =-12441.139 grad(E)=25.152 E(BOND)=1361.636 E(ANGL)=1031.464 | | E(DIHE)=2295.589 E(IMPR)=264.971 E(VDW )=737.293 E(ELEC)=-18179.509 | | E(HARM)=0.000 E(CDIH)=13.803 E(NCS )=0.000 E(NOE )=33.613 | | 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 200 steps ----------------------- | E(kin)+E(total)=135.331 E(kin)=31.258 temperature=2.242 | | Etotal =115.802 grad(E)=0.293 E(BOND)=24.438 E(ANGL)=28.451 | | E(DIHE)=8.463 E(IMPR)=14.798 E(VDW )=49.971 E(ELEC)=112.188 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=3.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00299 -0.03274 -0.02502 ang. mom. [amu A/ps] : 12480.22736 54069.19063 97520.57178 kin. ener. [Kcal/mol] : 0.47702 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9259.254 E(kin)=3207.874 temperature=230.101 | | Etotal =-12467.128 grad(E)=25.671 E(BOND)=1370.860 E(ANGL)=1063.086 | | E(DIHE)=2294.751 E(IMPR)=326.200 E(VDW )=770.146 E(ELEC)=-18335.333 | | E(HARM)=0.000 E(CDIH)=13.287 E(NCS )=0.000 E(NOE )=29.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9745.894 E(kin)=3155.981 temperature=226.379 | | Etotal =-12901.875 grad(E)=24.041 E(BOND)=1266.907 E(ANGL)=936.252 | | E(DIHE)=2292.120 E(IMPR)=239.746 E(VDW )=797.019 E(ELEC)=-18480.563 | | E(HARM)=0.000 E(CDIH)=11.774 E(NCS )=0.000 E(NOE )=34.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9567.921 E(kin)=3194.388 temperature=229.134 | | Etotal =-12762.308 grad(E)=24.638 E(BOND)=1302.789 E(ANGL)=979.661 | | E(DIHE)=2297.340 E(IMPR)=265.020 E(VDW )=791.217 E(ELEC)=-18442.437 | | E(HARM)=0.000 E(CDIH)=12.894 E(NCS )=0.000 E(NOE )=31.207 | | 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)=139.194 E(kin)=33.119 temperature=2.376 | | Etotal =112.215 grad(E)=0.304 E(BOND)=37.463 E(ANGL)=34.239 | | E(DIHE)=5.274 E(IMPR)=11.954 E(VDW )=14.298 E(ELEC)=65.855 | | E(HARM)=0.000 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=2.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9808.443 E(kin)=3134.414 temperature=224.832 | | Etotal =-12942.857 grad(E)=24.096 E(BOND)=1259.836 E(ANGL)=959.767 | | E(DIHE)=2292.008 E(IMPR)=239.035 E(VDW )=806.250 E(ELEC)=-18554.100 | | E(HARM)=0.000 E(CDIH)=17.315 E(NCS )=0.000 E(NOE )=37.033 | | 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)=-9763.655 E(kin)=3144.054 temperature=225.523 | | Etotal =-12907.709 grad(E)=24.260 E(BOND)=1271.915 E(ANGL)=949.731 | | E(DIHE)=2286.320 E(IMPR)=250.745 E(VDW )=830.288 E(ELEC)=-18543.086 | | E(HARM)=0.000 E(CDIH)=14.146 E(NCS )=0.000 E(NOE )=32.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.563 E(kin)=18.029 temperature=1.293 | | Etotal =33.160 grad(E)=0.163 E(BOND)=28.257 E(ANGL)=15.767 | | E(DIHE)=7.688 E(IMPR)=9.051 E(VDW )=21.158 E(ELEC)=37.730 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=2.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9665.788 E(kin)=3169.221 temperature=227.329 | | Etotal =-12835.009 grad(E)=24.449 E(BOND)=1287.352 E(ANGL)=964.696 | | E(DIHE)=2291.830 E(IMPR)=257.883 E(VDW )=810.753 E(ELEC)=-18492.761 | | E(HARM)=0.000 E(CDIH)=13.520 E(NCS )=0.000 E(NOE )=31.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.972 E(kin)=36.665 temperature=2.630 | | Etotal =110.142 grad(E)=0.309 E(BOND)=36.596 E(ANGL)=30.568 | | E(DIHE)=8.592 E(IMPR)=12.781 E(VDW )=26.603 E(ELEC)=73.572 | | E(HARM)=0.000 E(CDIH)=2.097 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 612556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9877.810 E(kin)=3170.692 temperature=227.434 | | Etotal =-13048.502 grad(E)=23.778 E(BOND)=1272.450 E(ANGL)=926.743 | | E(DIHE)=2289.668 E(IMPR)=233.678 E(VDW )=830.022 E(ELEC)=-18643.233 | | E(HARM)=0.000 E(CDIH)=12.121 E(NCS )=0.000 E(NOE )=30.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9825.117 E(kin)=3145.875 temperature=225.654 | | Etotal =-12970.992 grad(E)=24.160 E(BOND)=1270.266 E(ANGL)=945.206 | | E(DIHE)=2295.459 E(IMPR)=238.848 E(VDW )=821.923 E(ELEC)=-18584.312 | | E(HARM)=0.000 E(CDIH)=13.095 E(NCS )=0.000 E(NOE )=28.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.664 E(kin)=16.118 temperature=1.156 | | Etotal =33.333 grad(E)=0.179 E(BOND)=25.236 E(ANGL)=19.591 | | E(DIHE)=6.235 E(IMPR)=9.646 E(VDW )=22.799 E(ELEC)=47.750 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=2.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9718.897 E(kin)=3161.439 temperature=226.771 | | Etotal =-12880.336 grad(E)=24.353 E(BOND)=1281.656 E(ANGL)=958.199 | | E(DIHE)=2293.040 E(IMPR)=251.538 E(VDW )=814.476 E(ELEC)=-18523.278 | | E(HARM)=0.000 E(CDIH)=13.379 E(NCS )=0.000 E(NOE )=30.654 | | 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 150 steps ----------------------- | E(kin)+E(total)=137.439 E(kin)=33.225 temperature=2.383 | | Etotal =112.103 grad(E)=0.304 E(BOND)=34.205 E(ANGL)=28.901 | | E(DIHE)=8.068 E(IMPR)=14.847 E(VDW )=25.938 E(ELEC)=78.937 | | E(HARM)=0.000 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=3.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9849.429 E(kin)=3133.131 temperature=224.740 | | Etotal =-12982.560 grad(E)=24.108 E(BOND)=1245.459 E(ANGL)=953.437 | | E(DIHE)=2275.263 E(IMPR)=249.148 E(VDW )=865.443 E(ELEC)=-18615.477 | | E(HARM)=0.000 E(CDIH)=13.937 E(NCS )=0.000 E(NOE )=30.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9886.122 E(kin)=3132.559 temperature=224.699 | | Etotal =-13018.681 grad(E)=24.037 E(BOND)=1266.464 E(ANGL)=948.658 | | E(DIHE)=2281.300 E(IMPR)=241.253 E(VDW )=870.904 E(ELEC)=-18673.712 | | E(HARM)=0.000 E(CDIH)=13.803 E(NCS )=0.000 E(NOE )=32.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.081 E(kin)=19.116 temperature=1.371 | | Etotal =26.582 grad(E)=0.212 E(BOND)=30.660 E(ANGL)=16.044 | | E(DIHE)=5.488 E(IMPR)=9.725 E(VDW )=13.313 E(ELEC)=26.709 | | E(HARM)=0.000 E(CDIH)=2.431 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)=-9760.704 E(kin)=3154.219 temperature=226.253 | | Etotal =-12914.923 grad(E)=24.274 E(BOND)=1277.858 E(ANGL)=955.814 | | E(DIHE)=2290.105 E(IMPR)=248.966 E(VDW )=828.583 E(ELEC)=-18560.887 | | E(HARM)=0.000 E(CDIH)=13.485 E(NCS )=0.000 E(NOE )=31.153 | | 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 200 steps ----------------------- | E(kin)+E(total)=139.474 E(kin)=32.798 temperature=2.353 | | Etotal =114.850 grad(E)=0.315 E(BOND)=33.997 E(ANGL)=26.606 | | E(DIHE)=9.066 E(IMPR)=14.450 E(VDW )=33.851 E(ELEC)=95.367 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=3.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : -0.06529 0.01636 -0.03394 ang. mom. [amu A/ps] : 170004.64955-113013.72871 -29375.36055 kin. ener. [Kcal/mol] : 1.58801 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10178.851 E(kin)=2771.249 temperature=198.782 | | Etotal =-12950.100 grad(E)=24.287 E(BOND)=1226.066 E(ANGL)=988.647 | | E(DIHE)=2275.263 E(IMPR)=265.790 E(VDW )=865.443 E(ELEC)=-18615.477 | | E(HARM)=0.000 E(CDIH)=13.937 E(NCS )=0.000 E(NOE )=30.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10520.756 E(kin)=2786.689 temperature=199.890 | | Etotal =-13307.445 grad(E)=23.300 E(BOND)=1210.497 E(ANGL)=850.509 | | E(DIHE)=2294.474 E(IMPR)=231.702 E(VDW )=814.786 E(ELEC)=-18750.696 | | E(HARM)=0.000 E(CDIH)=10.807 E(NCS )=0.000 E(NOE )=30.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10397.752 E(kin)=2829.882 temperature=202.988 | | Etotal =-13227.634 grad(E)=23.352 E(BOND)=1211.510 E(ANGL)=889.088 | | E(DIHE)=2286.239 E(IMPR)=235.390 E(VDW )=807.149 E(ELEC)=-18701.802 | | E(HARM)=0.000 E(CDIH)=13.814 E(NCS )=0.000 E(NOE )=30.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.796 E(kin)=32.144 temperature=2.306 | | Etotal =84.662 grad(E)=0.271 E(BOND)=22.907 E(ANGL)=24.363 | | E(DIHE)=5.652 E(IMPR)=9.522 E(VDW )=29.374 E(ELEC)=36.966 | | E(HARM)=0.000 E(CDIH)=2.841 E(NCS )=0.000 E(NOE )=2.112 | | 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 614294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10649.681 E(kin)=2829.449 temperature=202.957 | | Etotal =-13479.130 grad(E)=22.937 E(BOND)=1139.131 E(ANGL)=852.059 | | E(DIHE)=2309.006 E(IMPR)=220.450 E(VDW )=833.253 E(ELEC)=-18880.333 | | E(HARM)=0.000 E(CDIH)=12.302 E(NCS )=0.000 E(NOE )=35.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10589.484 E(kin)=2805.205 temperature=201.218 | | Etotal =-13394.689 grad(E)=22.979 E(BOND)=1197.432 E(ANGL)=855.050 | | E(DIHE)=2298.292 E(IMPR)=224.804 E(VDW )=835.026 E(ELEC)=-18846.640 | | E(HARM)=0.000 E(CDIH)=12.597 E(NCS )=0.000 E(NOE )=28.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.173 E(kin)=13.011 temperature=0.933 | | Etotal =38.772 grad(E)=0.127 E(BOND)=20.760 E(ANGL)=13.935 | | E(DIHE)=6.914 E(IMPR)=8.449 E(VDW )=14.402 E(ELEC)=35.979 | | E(HARM)=0.000 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=3.358 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10493.618 E(kin)=2817.544 temperature=202.103 | | Etotal =-13311.162 grad(E)=23.165 E(BOND)=1204.471 E(ANGL)=872.069 | | E(DIHE)=2292.265 E(IMPR)=230.097 E(VDW )=821.088 E(ELEC)=-18774.221 | | E(HARM)=0.000 E(CDIH)=13.206 E(NCS )=0.000 E(NOE )=29.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.564 E(kin)=27.450 temperature=1.969 | | Etotal =106.359 grad(E)=0.282 E(BOND)=22.965 E(ANGL)=26.144 | | E(DIHE)=8.729 E(IMPR)=10.442 E(VDW )=27.008 E(ELEC)=81.086 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=3.018 | | 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 615770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10655.754 E(kin)=2813.610 temperature=201.821 | | Etotal =-13469.364 grad(E)=22.730 E(BOND)=1147.679 E(ANGL)=844.844 | | E(DIHE)=2302.412 E(IMPR)=225.676 E(VDW )=898.164 E(ELEC)=-18937.296 | | E(HARM)=0.000 E(CDIH)=9.643 E(NCS )=0.000 E(NOE )=39.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10658.591 E(kin)=2788.178 temperature=199.996 | | Etotal =-13446.770 grad(E)=22.844 E(BOND)=1191.722 E(ANGL)=830.482 | | E(DIHE)=2306.246 E(IMPR)=223.691 E(VDW )=872.595 E(ELEC)=-18917.732 | | E(HARM)=0.000 E(CDIH)=13.895 E(NCS )=0.000 E(NOE )=32.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.478 E(kin)=13.850 temperature=0.993 | | Etotal =15.052 grad(E)=0.126 E(BOND)=22.405 E(ANGL)=15.620 | | E(DIHE)=4.111 E(IMPR)=6.576 E(VDW )=14.693 E(ELEC)=15.516 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=5.545 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10548.609 E(kin)=2807.755 temperature=201.401 | | Etotal =-13356.364 grad(E)=23.058 E(BOND)=1200.221 E(ANGL)=858.207 | | E(DIHE)=2296.926 E(IMPR)=227.961 E(VDW )=838.257 E(ELEC)=-18822.058 | | E(HARM)=0.000 E(CDIH)=13.436 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.478 E(kin)=27.530 temperature=1.975 | | Etotal =108.183 grad(E)=0.285 E(BOND)=23.560 E(ANGL)=30.353 | | E(DIHE)=9.993 E(IMPR)=9.810 E(VDW )=33.879 E(ELEC)=95.081 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=4.204 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10726.169 E(kin)=2781.947 temperature=199.550 | | Etotal =-13508.116 grad(E)=22.745 E(BOND)=1186.320 E(ANGL)=855.151 | | E(DIHE)=2292.753 E(IMPR)=219.096 E(VDW )=885.679 E(ELEC)=-18984.523 | | E(HARM)=0.000 E(CDIH)=11.354 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)=-10684.345 E(kin)=2796.410 temperature=200.587 | | Etotal =-13480.754 grad(E)=22.748 E(BOND)=1200.311 E(ANGL)=844.198 | | E(DIHE)=2297.218 E(IMPR)=221.107 E(VDW )=899.765 E(ELEC)=-18983.117 | | E(HARM)=0.000 E(CDIH)=10.863 E(NCS )=0.000 E(NOE )=28.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.559 E(kin)=16.065 temperature=1.152 | | Etotal =28.352 grad(E)=0.120 E(BOND)=18.953 E(ANGL)=15.585 | | E(DIHE)=6.346 E(IMPR)=5.636 E(VDW )=11.831 E(ELEC)=19.532 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=4.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10582.543 E(kin)=2804.919 temperature=201.197 | | Etotal =-13387.462 grad(E)=22.981 E(BOND)=1200.244 E(ANGL)=854.704 | | E(DIHE)=2296.999 E(IMPR)=226.248 E(VDW )=853.634 E(ELEC)=-18862.323 | | E(HARM)=0.000 E(CDIH)=12.792 E(NCS )=0.000 E(NOE )=30.240 | | 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 200 steps ----------------------- | E(kin)+E(total)=125.534 E(kin)=25.634 temperature=1.839 | | Etotal =108.995 grad(E)=0.287 E(BOND)=22.497 E(ANGL)=28.081 | | E(DIHE)=9.219 E(IMPR)=9.430 E(VDW )=40.065 E(ELEC)=108.348 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=4.246 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.01207 -0.02861 0.03149 ang. mom. [amu A/ps] : -98165.67862 -39463.41102 142093.04798 kin. ener. [Kcal/mol] : 0.54652 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11056.255 E(kin)=2432.107 temperature=174.455 | | Etotal =-13488.363 grad(E)=22.815 E(BOND)=1167.804 E(ANGL)=884.458 | | E(DIHE)=2292.753 E(IMPR)=228.057 E(VDW )=885.679 E(ELEC)=-18984.523 | | E(HARM)=0.000 E(CDIH)=11.354 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 | ------------------------------------------------------------------------------- NBONDS: found 619230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11331.641 E(kin)=2438.846 temperature=174.939 | | Etotal =-13770.487 grad(E)=22.367 E(BOND)=1144.167 E(ANGL)=807.626 | | E(DIHE)=2295.666 E(IMPR)=219.362 E(VDW )=864.142 E(ELEC)=-19142.478 | | E(HARM)=0.000 E(CDIH)=8.641 E(NCS )=0.000 E(NOE )=32.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11244.813 E(kin)=2473.965 temperature=177.458 | | Etotal =-13718.777 grad(E)=22.045 E(BOND)=1147.433 E(ANGL)=792.081 | | E(DIHE)=2294.693 E(IMPR)=215.500 E(VDW )=854.119 E(ELEC)=-19062.016 | | E(HARM)=0.000 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=29.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.108 E(kin)=30.833 temperature=2.212 | | Etotal =70.907 grad(E)=0.276 E(BOND)=16.368 E(ANGL)=18.104 | | E(DIHE)=3.612 E(IMPR)=8.358 E(VDW )=12.924 E(ELEC)=46.006 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=1.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11439.956 E(kin)=2455.982 temperature=176.168 | | Etotal =-13895.939 grad(E)=21.502 E(BOND)=1128.321 E(ANGL)=773.136 | | E(DIHE)=2302.344 E(IMPR)=208.451 E(VDW )=1012.388 E(ELEC)=-19362.835 | | E(HARM)=0.000 E(CDIH)=9.673 E(NCS )=0.000 E(NOE )=32.585 | | 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)=-11388.210 E(kin)=2452.479 temperature=175.917 | | Etotal =-13840.689 grad(E)=21.744 E(BOND)=1132.928 E(ANGL)=768.762 | | E(DIHE)=2295.665 E(IMPR)=210.614 E(VDW )=925.493 E(ELEC)=-19218.930 | | E(HARM)=0.000 E(CDIH)=12.384 E(NCS )=0.000 E(NOE )=32.396 | | 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)=27.158 E(kin)=17.336 temperature=1.244 | | Etotal =32.239 grad(E)=0.228 E(BOND)=22.886 E(ANGL)=16.453 | | E(DIHE)=5.066 E(IMPR)=7.194 E(VDW )=53.773 E(ELEC)=79.836 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=2.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11316.512 E(kin)=2463.222 temperature=176.687 | | Etotal =-13779.733 grad(E)=21.894 E(BOND)=1140.180 E(ANGL)=780.421 | | E(DIHE)=2295.179 E(IMPR)=213.057 E(VDW )=889.806 E(ELEC)=-19140.473 | | E(HARM)=0.000 E(CDIH)=11.155 E(NCS )=0.000 E(NOE )=30.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=96.907 E(kin)=27.221 temperature=1.953 | | Etotal =82.153 grad(E)=0.295 E(BOND)=21.176 E(ANGL)=20.860 | | E(DIHE)=4.426 E(IMPR)=8.171 E(VDW )=52.942 E(ELEC)=101.983 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=2.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11453.754 E(kin)=2422.415 temperature=173.760 | | Etotal =-13876.169 grad(E)=21.702 E(BOND)=1136.731 E(ANGL)=774.229 | | E(DIHE)=2300.062 E(IMPR)=204.171 E(VDW )=963.022 E(ELEC)=-19297.576 | | E(HARM)=0.000 E(CDIH)=11.368 E(NCS )=0.000 E(NOE )=31.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11474.231 E(kin)=2440.866 temperature=175.084 | | Etotal =-13915.097 grad(E)=21.547 E(BOND)=1125.497 E(ANGL)=769.619 | | E(DIHE)=2297.636 E(IMPR)=208.128 E(VDW )=997.533 E(ELEC)=-19355.887 | | E(HARM)=0.000 E(CDIH)=11.997 E(NCS )=0.000 E(NOE )=30.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.744 E(kin)=19.092 temperature=1.369 | | Etotal =19.232 grad(E)=0.176 E(BOND)=20.810 E(ANGL)=17.716 | | E(DIHE)=5.062 E(IMPR)=8.206 E(VDW )=22.253 E(ELEC)=34.204 | | E(HARM)=0.000 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=2.855 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11369.085 E(kin)=2455.770 temperature=176.153 | | Etotal =-13824.854 grad(E)=21.779 E(BOND)=1135.286 E(ANGL)=776.820 | | E(DIHE)=2295.998 E(IMPR)=211.414 E(VDW )=925.715 E(ELEC)=-19212.278 | | E(HARM)=0.000 E(CDIH)=11.436 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 150 steps ----------------------- | E(kin)+E(total)=108.787 E(kin)=26.955 temperature=1.933 | | Etotal =93.245 grad(E)=0.308 E(BOND)=22.163 E(ANGL)=20.510 | | E(DIHE)=4.790 E(IMPR)=8.506 E(VDW )=67.916 E(ELEC)=132.799 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=2.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11515.852 E(kin)=2412.450 temperature=173.045 | | Etotal =-13928.303 grad(E)=21.521 E(BOND)=1114.363 E(ANGL)=798.580 | | E(DIHE)=2264.945 E(IMPR)=213.896 E(VDW )=956.894 E(ELEC)=-19321.047 | | E(HARM)=0.000 E(CDIH)=15.952 E(NCS )=0.000 E(NOE )=28.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11478.851 E(kin)=2446.874 temperature=175.515 | | Etotal =-13925.724 grad(E)=21.517 E(BOND)=1122.200 E(ANGL)=775.140 | | E(DIHE)=2287.219 E(IMPR)=209.074 E(VDW )=973.680 E(ELEC)=-19335.491 | | E(HARM)=0.000 E(CDIH)=12.958 E(NCS )=0.000 E(NOE )=29.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.958 E(kin)=13.778 temperature=0.988 | | Etotal =25.818 grad(E)=0.154 E(BOND)=21.028 E(ANGL)=20.823 | | E(DIHE)=8.783 E(IMPR)=8.934 E(VDW )=13.225 E(ELEC)=19.736 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=2.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11396.526 E(kin)=2453.546 temperature=175.993 | | Etotal =-13850.072 grad(E)=21.713 E(BOND)=1132.014 E(ANGL)=776.400 | | E(DIHE)=2293.803 E(IMPR)=210.829 E(VDW )=937.706 E(ELEC)=-19243.081 | | E(HARM)=0.000 E(CDIH)=11.816 E(NCS )=0.000 E(NOE )=30.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.092 E(kin)=24.642 temperature=1.768 | | Etotal =92.711 grad(E)=0.300 E(BOND)=22.607 E(ANGL)=20.602 | | E(DIHE)=7.137 E(IMPR)=8.675 E(VDW )=62.726 E(ELEC)=127.164 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=2.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.02965 0.03254 -0.04184 ang. mom. [amu A/ps] : -27849.35995 -56832.85781 -73680.75794 kin. ener. [Kcal/mol] : 1.03078 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11792.213 E(kin)=2104.328 temperature=150.944 | | Etotal =-13896.542 grad(E)=21.701 E(BOND)=1106.002 E(ANGL)=830.909 | | E(DIHE)=2264.945 E(IMPR)=221.688 E(VDW )=956.894 E(ELEC)=-19321.047 | | E(HARM)=0.000 E(CDIH)=15.952 E(NCS )=0.000 E(NOE )=28.114 | | 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 624881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12187.968 E(kin)=2080.030 temperature=149.201 | | Etotal =-14267.998 grad(E)=20.359 E(BOND)=1065.219 E(ANGL)=686.720 | | E(DIHE)=2278.187 E(IMPR)=195.121 E(VDW )=930.550 E(ELEC)=-19462.392 | | E(HARM)=0.000 E(CDIH)=10.270 E(NCS )=0.000 E(NOE )=28.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12030.468 E(kin)=2138.689 temperature=153.409 | | Etotal =-14169.157 grad(E)=20.532 E(BOND)=1070.247 E(ANGL)=717.165 | | E(DIHE)=2275.705 E(IMPR)=199.345 E(VDW )=910.961 E(ELEC)=-19384.366 | | E(HARM)=0.000 E(CDIH)=12.888 E(NCS )=0.000 E(NOE )=28.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.149 E(kin)=27.707 temperature=1.987 | | Etotal =105.802 grad(E)=0.359 E(BOND)=17.451 E(ANGL)=27.747 | | E(DIHE)=3.044 E(IMPR)=8.964 E(VDW )=16.289 E(ELEC)=61.887 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=4.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12230.594 E(kin)=2080.402 temperature=149.228 | | Etotal =-14310.996 grad(E)=20.051 E(BOND)=1061.647 E(ANGL)=691.548 | | E(DIHE)=2296.549 E(IMPR)=186.050 E(VDW )=1003.535 E(ELEC)=-19589.450 | | E(HARM)=0.000 E(CDIH)=12.946 E(NCS )=0.000 E(NOE )=26.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12200.132 E(kin)=2095.941 temperature=150.342 | | Etotal =-14296.073 grad(E)=20.138 E(BOND)=1058.155 E(ANGL)=690.945 | | E(DIHE)=2290.715 E(IMPR)=185.557 E(VDW )=976.075 E(ELEC)=-19537.436 | | E(HARM)=0.000 E(CDIH)=12.535 E(NCS )=0.000 E(NOE )=27.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.031 E(kin)=16.916 temperature=1.213 | | Etotal =27.593 grad(E)=0.211 E(BOND)=13.894 E(ANGL)=9.288 | | E(DIHE)=7.460 E(IMPR)=7.588 E(VDW )=32.591 E(ELEC)=56.605 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=1.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12115.300 E(kin)=2117.315 temperature=151.875 | | Etotal =-14232.615 grad(E)=20.335 E(BOND)=1064.201 E(ANGL)=704.055 | | E(DIHE)=2283.210 E(IMPR)=192.451 E(VDW )=943.518 E(ELEC)=-19460.901 | | E(HARM)=0.000 E(CDIH)=12.712 E(NCS )=0.000 E(NOE )=28.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.475 E(kin)=31.365 temperature=2.250 | | Etotal =100.023 grad(E)=0.355 E(BOND)=16.892 E(ANGL)=24.494 | | E(DIHE)=9.423 E(IMPR)=10.793 E(VDW )=41.518 E(ELEC)=96.823 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=3.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12251.143 E(kin)=2088.805 temperature=149.830 | | Etotal =-14339.948 grad(E)=20.124 E(BOND)=1065.357 E(ANGL)=705.479 | | E(DIHE)=2282.964 E(IMPR)=184.218 E(VDW )=1023.897 E(ELEC)=-19642.228 | | E(HARM)=0.000 E(CDIH)=12.375 E(NCS )=0.000 E(NOE )=27.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12247.561 E(kin)=2094.279 temperature=150.223 | | Etotal =-14341.839 grad(E)=20.026 E(BOND)=1049.448 E(ANGL)=679.408 | | E(DIHE)=2288.588 E(IMPR)=185.812 E(VDW )=1025.013 E(ELEC)=-19612.545 | | E(HARM)=0.000 E(CDIH)=12.070 E(NCS )=0.000 E(NOE )=30.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.568 E(kin)=15.551 temperature=1.115 | | Etotal =19.570 grad(E)=0.150 E(BOND)=13.940 E(ANGL)=13.050 | | E(DIHE)=5.916 E(IMPR)=5.709 E(VDW )=24.734 E(ELEC)=28.008 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=2.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12159.387 E(kin)=2109.636 temperature=151.325 | | Etotal =-14269.023 grad(E)=20.232 E(BOND)=1059.283 E(ANGL)=695.839 | | E(DIHE)=2285.003 E(IMPR)=190.238 E(VDW )=970.683 E(ELEC)=-19511.449 | | E(HARM)=0.000 E(CDIH)=12.498 E(NCS )=0.000 E(NOE )=28.881 | | 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 150 steps ----------------------- | E(kin)+E(total)=117.497 E(kin)=29.230 temperature=2.097 | | Etotal =97.203 grad(E)=0.335 E(BOND)=17.418 E(ANGL)=24.325 | | E(DIHE)=8.791 E(IMPR)=9.916 E(VDW )=53.188 E(ELEC)=107.803 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=3.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12235.017 E(kin)=2096.005 temperature=150.347 | | Etotal =-14331.022 grad(E)=20.130 E(BOND)=1056.863 E(ANGL)=693.493 | | E(DIHE)=2284.170 E(IMPR)=184.188 E(VDW )=1044.994 E(ELEC)=-19631.690 | | E(HARM)=0.000 E(CDIH)=10.075 E(NCS )=0.000 E(NOE )=26.886 | | 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)=-12248.812 E(kin)=2089.113 temperature=149.852 | | Etotal =-14337.925 grad(E)=20.025 E(BOND)=1053.033 E(ANGL)=679.253 | | E(DIHE)=2283.482 E(IMPR)=188.653 E(VDW )=1041.885 E(ELEC)=-19622.468 | | E(HARM)=0.000 E(CDIH)=9.969 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.468 E(kin)=11.858 temperature=0.851 | | Etotal =14.468 grad(E)=0.147 E(BOND)=12.690 E(ANGL)=11.430 | | E(DIHE)=2.698 E(IMPR)=5.851 E(VDW )=11.808 E(ELEC)=13.684 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=4.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12181.743 E(kin)=2104.506 temperature=150.957 | | Etotal =-14286.249 grad(E)=20.180 E(BOND)=1057.721 E(ANGL)=691.693 | | E(DIHE)=2284.623 E(IMPR)=189.842 E(VDW )=988.483 E(ELEC)=-19539.204 | | E(HARM)=0.000 E(CDIH)=11.866 E(NCS )=0.000 E(NOE )=28.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.957 E(kin)=27.476 temperature=1.971 | | Etotal =89.604 grad(E)=0.313 E(BOND)=16.587 E(ANGL)=22.979 | | E(DIHE)=7.760 E(IMPR)=9.098 E(VDW )=55.742 E(ELEC)=105.233 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=3.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : -0.00889 0.02413 0.00019 ang. mom. [amu A/ps] : 68372.14367 17899.18214 -7000.45276 kin. ener. [Kcal/mol] : 0.18480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12516.281 E(kin)=1782.869 temperature=127.885 | | Etotal =-14299.149 grad(E)=20.352 E(BOND)=1056.863 E(ANGL)=721.045 | | E(DIHE)=2284.170 E(IMPR)=188.508 E(VDW )=1044.994 E(ELEC)=-19631.690 | | E(HARM)=0.000 E(CDIH)=10.075 E(NCS )=0.000 E(NOE )=26.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12945.579 E(kin)=1775.625 temperature=127.366 | | Etotal =-14721.204 grad(E)=18.234 E(BOND)=954.685 E(ANGL)=611.748 | | E(DIHE)=2285.543 E(IMPR)=176.062 E(VDW )=1042.026 E(ELEC)=-19830.521 | | E(HARM)=0.000 E(CDIH)=12.784 E(NCS )=0.000 E(NOE )=26.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12783.131 E(kin)=1794.164 temperature=128.696 | | Etotal =-14577.295 grad(E)=18.860 E(BOND)=985.190 E(ANGL)=636.160 | | E(DIHE)=2284.457 E(IMPR)=173.463 E(VDW )=1043.376 E(ELEC)=-19739.178 | | E(HARM)=0.000 E(CDIH)=11.726 E(NCS )=0.000 E(NOE )=27.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.043 E(kin)=28.085 temperature=2.015 | | Etotal =100.349 grad(E)=0.387 E(BOND)=19.962 E(ANGL)=20.072 | | E(DIHE)=3.561 E(IMPR)=5.893 E(VDW )=10.588 E(ELEC)=63.930 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=3.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13023.611 E(kin)=1755.076 temperature=125.892 | | Etotal =-14778.687 grad(E)=18.164 E(BOND)=950.637 E(ANGL)=595.273 | | E(DIHE)=2295.516 E(IMPR)=177.054 E(VDW )=1109.738 E(ELEC)=-19948.537 | | E(HARM)=0.000 E(CDIH)=10.667 E(NCS )=0.000 E(NOE )=30.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12996.749 E(kin)=1751.739 temperature=125.652 | | Etotal =-14748.488 grad(E)=18.328 E(BOND)=957.863 E(ANGL)=605.811 | | E(DIHE)=2291.899 E(IMPR)=164.737 E(VDW )=1070.329 E(ELEC)=-19882.871 | | E(HARM)=0.000 E(CDIH)=12.069 E(NCS )=0.000 E(NOE )=31.675 | | 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)=20.742 E(kin)=12.767 temperature=0.916 | | Etotal =19.665 grad(E)=0.171 E(BOND)=12.678 E(ANGL)=11.822 | | E(DIHE)=5.958 E(IMPR)=5.266 E(VDW )=16.869 E(ELEC)=31.436 | | E(HARM)=0.000 E(CDIH)=2.125 E(NCS )=0.000 E(NOE )=2.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12889.940 E(kin)=1772.951 temperature=127.174 | | Etotal =-14662.891 grad(E)=18.594 E(BOND)=971.527 E(ANGL)=620.985 | | E(DIHE)=2288.178 E(IMPR)=169.100 E(VDW )=1056.852 E(ELEC)=-19811.025 | | E(HARM)=0.000 E(CDIH)=11.897 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.656 E(kin)=30.428 temperature=2.183 | | Etotal =112.049 grad(E)=0.400 E(BOND)=21.594 E(ANGL)=22.396 | | E(DIHE)=6.159 E(IMPR)=7.090 E(VDW )=19.492 E(ELEC)=87.747 | | E(HARM)=0.000 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=3.470 | | 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 630666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13010.111 E(kin)=1776.193 temperature=127.407 | | Etotal =-14786.304 grad(E)=18.156 E(BOND)=961.264 E(ANGL)=595.614 | | E(DIHE)=2280.049 E(IMPR)=167.532 E(VDW )=1084.647 E(ELEC)=-19916.070 | | E(HARM)=0.000 E(CDIH)=13.736 E(NCS )=0.000 E(NOE )=26.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13023.353 E(kin)=1741.627 temperature=124.927 | | Etotal =-14764.980 grad(E)=18.242 E(BOND)=957.973 E(ANGL)=604.508 | | E(DIHE)=2291.786 E(IMPR)=167.525 E(VDW )=1103.092 E(ELEC)=-19929.763 | | E(HARM)=0.000 E(CDIH)=11.770 E(NCS )=0.000 E(NOE )=28.129 | | 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)=9.964 E(kin)=12.579 temperature=0.902 | | Etotal =15.574 grad(E)=0.152 E(BOND)=13.355 E(ANGL)=10.042 | | E(DIHE)=6.513 E(IMPR)=5.029 E(VDW )=14.801 E(ELEC)=27.459 | | E(HARM)=0.000 E(CDIH)=1.821 E(NCS )=0.000 E(NOE )=3.172 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12934.411 E(kin)=1762.510 temperature=126.425 | | Etotal =-14696.921 grad(E)=18.477 E(BOND)=967.009 E(ANGL)=615.493 | | E(DIHE)=2289.381 E(IMPR)=168.575 E(VDW )=1072.265 E(ELEC)=-19850.604 | | E(HARM)=0.000 E(CDIH)=11.855 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 150 steps ----------------------- | E(kin)+E(total)=128.923 E(kin)=29.800 temperature=2.138 | | Etotal =103.764 grad(E)=0.377 E(BOND)=20.277 E(ANGL)=20.696 | | E(DIHE)=6.506 E(IMPR)=6.519 E(VDW )=28.310 E(ELEC)=92.290 | | E(HARM)=0.000 E(CDIH)=1.853 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 | ------------------------------------------------------------------------------- NBONDS: found 631996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13034.250 E(kin)=1730.646 temperature=124.139 | | Etotal =-14764.896 grad(E)=18.280 E(BOND)=974.787 E(ANGL)=626.829 | | E(DIHE)=2266.658 E(IMPR)=185.236 E(VDW )=1145.447 E(ELEC)=-19996.806 | | E(HARM)=0.000 E(CDIH)=9.357 E(NCS )=0.000 E(NOE )=23.596 | | 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)=-13026.704 E(kin)=1744.809 temperature=125.155 | | Etotal =-14771.513 grad(E)=18.187 E(BOND)=957.859 E(ANGL)=609.540 | | E(DIHE)=2279.585 E(IMPR)=172.492 E(VDW )=1090.089 E(ELEC)=-19918.735 | | E(HARM)=0.000 E(CDIH)=11.702 E(NCS )=0.000 E(NOE )=25.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.747 E(kin)=14.849 temperature=1.065 | | Etotal =16.122 grad(E)=0.132 E(BOND)=12.865 E(ANGL)=9.867 | | E(DIHE)=4.020 E(IMPR)=8.393 E(VDW )=29.021 E(ELEC)=33.734 | | E(HARM)=0.000 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=1.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12957.484 E(kin)=1758.085 temperature=126.108 | | Etotal =-14715.569 grad(E)=18.404 E(BOND)=964.721 E(ANGL)=614.005 | | E(DIHE)=2286.932 E(IMPR)=169.554 E(VDW )=1076.721 E(ELEC)=-19867.637 | | E(HARM)=0.000 E(CDIH)=11.817 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 200 steps ----------------------- | E(kin)+E(total)=118.687 E(kin)=27.927 temperature=2.003 | | Etotal =95.830 grad(E)=0.356 E(BOND)=19.116 E(ANGL)=18.768 | | E(DIHE)=7.333 E(IMPR)=7.236 E(VDW )=29.516 E(ELEC)=86.850 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=3.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : -0.01639 0.01888 0.01604 ang. mom. [amu A/ps] : -86094.67697 69042.21660 85413.39841 kin. ener. [Kcal/mol] : 0.24657 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13339.703 E(kin)=1402.060 temperature=100.570 | | Etotal =-14741.763 grad(E)=18.418 E(BOND)=974.787 E(ANGL)=649.962 | | E(DIHE)=2266.658 E(IMPR)=185.236 E(VDW )=1145.447 E(ELEC)=-19996.806 | | E(HARM)=0.000 E(CDIH)=9.357 E(NCS )=0.000 E(NOE )=23.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13730.812 E(kin)=1399.975 temperature=100.420 | | Etotal =-15130.787 grad(E)=16.475 E(BOND)=884.034 E(ANGL)=534.177 | | E(DIHE)=2278.294 E(IMPR)=146.109 E(VDW )=1114.385 E(ELEC)=-20129.572 | | E(HARM)=0.000 E(CDIH)=12.655 E(NCS )=0.000 E(NOE )=29.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13595.436 E(kin)=1441.409 temperature=103.393 | | Etotal =-15036.846 grad(E)=16.745 E(BOND)=891.606 E(ANGL)=547.542 | | E(DIHE)=2277.478 E(IMPR)=157.561 E(VDW )=1117.814 E(ELEC)=-20068.705 | | E(HARM)=0.000 E(CDIH)=12.288 E(NCS )=0.000 E(NOE )=27.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.027 E(kin)=31.183 temperature=2.237 | | Etotal =92.218 grad(E)=0.460 E(BOND)=21.851 E(ANGL)=24.679 | | E(DIHE)=2.261 E(IMPR)=9.112 E(VDW )=17.932 E(ELEC)=39.485 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=1.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13775.659 E(kin)=1396.287 temperature=100.156 | | Etotal =-15171.946 grad(E)=16.294 E(BOND)=879.355 E(ANGL)=492.339 | | E(DIHE)=2279.780 E(IMPR)=150.673 E(VDW )=1161.548 E(ELEC)=-20174.312 | | E(HARM)=0.000 E(CDIH)=9.703 E(NCS )=0.000 E(NOE )=28.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13757.938 E(kin)=1399.436 temperature=100.382 | | Etotal =-15157.374 grad(E)=16.309 E(BOND)=871.825 E(ANGL)=517.570 | | E(DIHE)=2282.877 E(IMPR)=147.040 E(VDW )=1140.887 E(ELEC)=-20158.685 | | E(HARM)=0.000 E(CDIH)=11.288 E(NCS )=0.000 E(NOE )=29.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.007 E(kin)=14.248 temperature=1.022 | | Etotal =19.876 grad(E)=0.322 E(BOND)=15.118 E(ANGL)=14.976 | | E(DIHE)=4.357 E(IMPR)=3.648 E(VDW )=17.852 E(ELEC)=31.785 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=0.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13676.687 E(kin)=1420.423 temperature=101.887 | | Etotal =-15097.110 grad(E)=16.527 E(BOND)=881.716 E(ANGL)=532.556 | | E(DIHE)=2280.177 E(IMPR)=152.301 E(VDW )=1129.350 E(ELEC)=-20113.695 | | E(HARM)=0.000 E(CDIH)=11.788 E(NCS )=0.000 E(NOE )=28.697 | | 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 100 steps ----------------------- | E(kin)+E(total)=115.892 E(kin)=32.065 temperature=2.300 | | Etotal =89.897 grad(E)=0.453 E(BOND)=21.233 E(ANGL)=25.323 | | E(DIHE)=4.397 E(IMPR)=8.709 E(VDW )=21.289 E(ELEC)=57.522 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=1.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13771.474 E(kin)=1402.059 temperature=100.570 | | Etotal =-15173.533 grad(E)=16.003 E(BOND)=861.343 E(ANGL)=502.071 | | E(DIHE)=2280.647 E(IMPR)=153.344 E(VDW )=1160.698 E(ELEC)=-20165.407 | | E(HARM)=0.000 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=24.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13786.371 E(kin)=1393.270 temperature=99.939 | | Etotal =-15179.641 grad(E)=16.218 E(BOND)=868.637 E(ANGL)=509.305 | | E(DIHE)=2280.572 E(IMPR)=143.298 E(VDW )=1137.472 E(ELEC)=-20156.600 | | E(HARM)=0.000 E(CDIH)=9.555 E(NCS )=0.000 E(NOE )=28.119 | | 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)=7.707 E(kin)=12.819 temperature=0.920 | | Etotal =15.776 grad(E)=0.245 E(BOND)=13.504 E(ANGL)=12.477 | | E(DIHE)=2.800 E(IMPR)=4.007 E(VDW )=12.886 E(ELEC)=16.847 | | E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=2.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13713.249 E(kin)=1411.372 temperature=101.238 | | Etotal =-15124.620 grad(E)=16.424 E(BOND)=877.356 E(ANGL)=524.806 | | E(DIHE)=2280.309 E(IMPR)=149.300 E(VDW )=1132.058 E(ELEC)=-20127.996 | | E(HARM)=0.000 E(CDIH)=11.044 E(NCS )=0.000 E(NOE )=28.504 | | 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 150 steps ----------------------- | E(kin)+E(total)=107.922 E(kin)=30.067 temperature=2.157 | | Etotal =83.571 grad(E)=0.422 E(BOND)=19.984 E(ANGL)=24.485 | | E(DIHE)=3.942 E(IMPR)=8.598 E(VDW )=19.291 E(ELEC)=52.053 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=2.067 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13782.001 E(kin)=1406.175 temperature=100.865 | | Etotal =-15188.176 grad(E)=16.029 E(BOND)=889.920 E(ANGL)=510.910 | | E(DIHE)=2280.385 E(IMPR)=155.649 E(VDW )=1191.799 E(ELEC)=-20255.254 | | E(HARM)=0.000 E(CDIH)=8.253 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)=-13781.766 E(kin)=1395.733 temperature=100.116 | | Etotal =-15177.499 grad(E)=16.241 E(BOND)=874.659 E(ANGL)=516.071 | | E(DIHE)=2282.582 E(IMPR)=146.846 E(VDW )=1188.057 E(ELEC)=-20220.687 | | E(HARM)=0.000 E(CDIH)=9.919 E(NCS )=0.000 E(NOE )=25.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.337 E(kin)=9.851 temperature=0.707 | | Etotal =10.280 grad(E)=0.188 E(BOND)=15.231 E(ANGL)=11.823 | | E(DIHE)=2.491 E(IMPR)=5.268 E(VDW )=14.414 E(ELEC)=25.947 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=2.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13730.378 E(kin)=1407.462 temperature=100.957 | | Etotal =-15137.840 grad(E)=16.378 E(BOND)=876.682 E(ANGL)=522.622 | | E(DIHE)=2280.877 E(IMPR)=148.686 E(VDW )=1146.057 E(ELEC)=-20151.169 | | E(HARM)=0.000 E(CDIH)=10.763 E(NCS )=0.000 E(NOE )=27.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.096 E(kin)=27.352 temperature=1.962 | | Etotal =76.084 grad(E)=0.386 E(BOND)=18.944 E(ANGL)=22.336 | | E(DIHE)=3.765 E(IMPR)=7.969 E(VDW )=30.316 E(ELEC)=61.736 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=2.579 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.01226 -0.00719 0.00800 ang. mom. [amu A/ps] : -74124.10093 -2124.14872 24937.75428 kin. ener. [Kcal/mol] : 0.07432 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14124.029 E(kin)=1064.147 temperature=76.331 | | Etotal =-15188.176 grad(E)=16.029 E(BOND)=889.920 E(ANGL)=510.910 | | E(DIHE)=2280.385 E(IMPR)=155.649 E(VDW )=1191.799 E(ELEC)=-20255.254 | | E(HARM)=0.000 E(CDIH)=8.253 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 | ------------------------------------------------------------------------------- NBONDS: found 633270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14501.306 E(kin)=1059.499 temperature=75.998 | | Etotal =-15560.805 grad(E)=13.920 E(BOND)=797.334 E(ANGL)=428.439 | | E(DIHE)=2278.493 E(IMPR)=136.762 E(VDW )=1178.355 E(ELEC)=-20412.182 | | E(HARM)=0.000 E(CDIH)=8.033 E(NCS )=0.000 E(NOE )=23.961 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14361.675 E(kin)=1091.193 temperature=78.271 | | Etotal =-15452.868 grad(E)=14.394 E(BOND)=805.106 E(ANGL)=451.860 | | E(DIHE)=2280.557 E(IMPR)=137.897 E(VDW )=1162.584 E(ELEC)=-20325.336 | | E(HARM)=0.000 E(CDIH)=8.945 E(NCS )=0.000 E(NOE )=25.520 | | 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)=108.859 E(kin)=25.491 temperature=1.828 | | Etotal =88.695 grad(E)=0.435 E(BOND)=21.500 E(ANGL)=17.327 | | E(DIHE)=2.675 E(IMPR)=6.251 E(VDW )=15.297 E(ELEC)=54.617 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=1.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14541.503 E(kin)=1063.679 temperature=76.298 | | Etotal =-15605.181 grad(E)=13.741 E(BOND)=803.141 E(ANGL)=416.909 | | E(DIHE)=2273.987 E(IMPR)=132.252 E(VDW )=1221.020 E(ELEC)=-20489.203 | | E(HARM)=0.000 E(CDIH)=10.918 E(NCS )=0.000 E(NOE )=25.794 | | 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)=-14519.786 E(kin)=1050.416 temperature=75.346 | | Etotal =-15570.202 grad(E)=13.906 E(BOND)=783.515 E(ANGL)=433.696 | | E(DIHE)=2278.613 E(IMPR)=123.837 E(VDW )=1193.118 E(ELEC)=-20416.987 | | E(HARM)=0.000 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=25.679 | | 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)=9.162 E(kin)=10.358 temperature=0.743 | | Etotal =15.098 grad(E)=0.202 E(BOND)=14.454 E(ANGL)=9.530 | | E(DIHE)=2.854 E(IMPR)=6.264 E(VDW )=9.875 E(ELEC)=25.071 | | E(HARM)=0.000 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=3.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14440.731 E(kin)=1070.805 temperature=76.809 | | Etotal =-15511.535 grad(E)=14.150 E(BOND)=794.311 E(ANGL)=442.778 | | E(DIHE)=2279.585 E(IMPR)=130.867 E(VDW )=1177.851 E(ELEC)=-20371.162 | | E(HARM)=0.000 E(CDIH)=8.636 E(NCS )=0.000 E(NOE )=25.600 | | 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 100 steps ----------------------- | E(kin)+E(total)=110.530 E(kin)=28.182 temperature=2.021 | | Etotal =86.540 grad(E)=0.418 E(BOND)=21.264 E(ANGL)=16.674 | | E(DIHE)=2.932 E(IMPR)=9.412 E(VDW )=19.971 E(ELEC)=62.496 | | E(HARM)=0.000 E(CDIH)=1.125 E(NCS )=0.000 E(NOE )=2.502 | | 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 634845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14566.940 E(kin)=1053.447 temperature=75.564 | | Etotal =-15620.387 grad(E)=13.794 E(BOND)=788.271 E(ANGL)=422.438 | | E(DIHE)=2269.578 E(IMPR)=125.765 E(VDW )=1232.082 E(ELEC)=-20500.111 | | E(HARM)=0.000 E(CDIH)=13.395 E(NCS )=0.000 E(NOE )=28.196 | | 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)=-14565.596 E(kin)=1048.596 temperature=75.216 | | Etotal =-15614.192 grad(E)=13.775 E(BOND)=784.675 E(ANGL)=430.408 | | E(DIHE)=2270.926 E(IMPR)=123.776 E(VDW )=1252.636 E(ELEC)=-20514.421 | | E(HARM)=0.000 E(CDIH)=11.062 E(NCS )=0.000 E(NOE )=26.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.700 E(kin)=10.874 temperature=0.780 | | Etotal =10.074 grad(E)=0.155 E(BOND)=13.732 E(ANGL)=10.992 | | E(DIHE)=1.978 E(IMPR)=3.297 E(VDW )=17.264 E(ELEC)=18.446 | | E(HARM)=0.000 E(CDIH)=1.484 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14482.352 E(kin)=1063.402 temperature=76.278 | | Etotal =-15545.754 grad(E)=14.025 E(BOND)=791.099 E(ANGL)=438.655 | | E(DIHE)=2276.699 E(IMPR)=128.503 E(VDW )=1202.779 E(ELEC)=-20418.915 | | E(HARM)=0.000 E(CDIH)=9.445 E(NCS )=0.000 E(NOE )=25.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.838 E(kin)=26.048 temperature=1.868 | | Etotal =85.840 grad(E)=0.395 E(BOND)=19.619 E(ANGL)=16.113 | | E(DIHE)=4.868 E(IMPR)=8.593 E(VDW )=40.101 E(ELEC)=85.311 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=2.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14551.276 E(kin)=1038.240 temperature=74.473 | | Etotal =-15589.516 grad(E)=13.947 E(BOND)=796.600 E(ANGL)=456.547 | | E(DIHE)=2260.013 E(IMPR)=132.608 E(VDW )=1215.551 E(ELEC)=-20481.894 | | E(HARM)=0.000 E(CDIH)=8.076 E(NCS )=0.000 E(NOE )=22.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14557.196 E(kin)=1043.491 temperature=74.850 | | Etotal =-15600.686 grad(E)=13.788 E(BOND)=784.715 E(ANGL)=437.664 | | E(DIHE)=2263.751 E(IMPR)=129.273 E(VDW )=1207.973 E(ELEC)=-20461.417 | | E(HARM)=0.000 E(CDIH)=11.101 E(NCS )=0.000 E(NOE )=26.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.079 E(kin)=6.924 temperature=0.497 | | Etotal =7.506 grad(E)=0.130 E(BOND)=13.591 E(ANGL)=8.360 | | E(DIHE)=3.928 E(IMPR)=4.609 E(VDW )=7.045 E(ELEC)=17.517 | | E(HARM)=0.000 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=1.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14501.063 E(kin)=1058.424 temperature=75.921 | | Etotal =-15559.487 grad(E)=13.966 E(BOND)=789.503 E(ANGL)=438.407 | | E(DIHE)=2273.462 E(IMPR)=128.696 E(VDW )=1204.077 E(ELEC)=-20429.540 | | E(HARM)=0.000 E(CDIH)=9.859 E(NCS )=0.000 E(NOE )=26.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.887 E(kin)=24.397 temperature=1.750 | | Etotal =78.142 grad(E)=0.363 E(BOND)=18.507 E(ANGL)=14.573 | | E(DIHE)=7.284 E(IMPR)=7.798 E(VDW )=34.979 E(ELEC)=76.641 | | E(HARM)=0.000 E(CDIH)=1.806 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : -0.00149 -0.00973 -0.01264 ang. mom. [amu A/ps] : -8510.49666 -7165.51996 44346.71507 kin. ener. [Kcal/mol] : 0.07174 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14887.906 E(kin)=701.610 temperature=50.327 | | Etotal =-15589.516 grad(E)=13.947 E(BOND)=796.600 E(ANGL)=456.547 | | E(DIHE)=2260.013 E(IMPR)=132.608 E(VDW )=1215.551 E(ELEC)=-20481.894 | | E(HARM)=0.000 E(CDIH)=8.076 E(NCS )=0.000 E(NOE )=22.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15268.960 E(kin)=705.025 temperature=50.572 | | Etotal =-15973.985 grad(E)=11.520 E(BOND)=722.287 E(ANGL)=357.910 | | E(DIHE)=2258.502 E(IMPR)=114.069 E(VDW )=1253.226 E(ELEC)=-20717.270 | | E(HARM)=0.000 E(CDIH)=10.917 E(NCS )=0.000 E(NOE )=26.374 | | 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)=-15129.043 E(kin)=743.236 temperature=53.312 | | Etotal =-15872.279 grad(E)=12.004 E(BOND)=722.502 E(ANGL)=385.118 | | E(DIHE)=2258.803 E(IMPR)=113.906 E(VDW )=1199.061 E(ELEC)=-20588.045 | | E(HARM)=0.000 E(CDIH)=10.033 E(NCS )=0.000 E(NOE )=26.343 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.770 E(kin)=25.757 temperature=1.848 | | Etotal =96.273 grad(E)=0.508 E(BOND)=22.200 E(ANGL)=20.046 | | E(DIHE)=1.821 E(IMPR)=3.323 E(VDW )=20.290 E(ELEC)=72.508 | | E(HARM)=0.000 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=1.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15314.686 E(kin)=702.205 temperature=50.369 | | Etotal =-16016.891 grad(E)=11.154 E(BOND)=721.733 E(ANGL)=346.584 | | E(DIHE)=2268.294 E(IMPR)=107.721 E(VDW )=1319.942 E(ELEC)=-20815.059 | | E(HARM)=0.000 E(CDIH)=9.158 E(NCS )=0.000 E(NOE )=24.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15290.007 E(kin)=702.434 temperature=50.386 | | Etotal =-15992.442 grad(E)=11.380 E(BOND)=709.397 E(ANGL)=363.760 | | E(DIHE)=2262.475 E(IMPR)=104.877 E(VDW )=1311.954 E(ELEC)=-20779.451 | | E(HARM)=0.000 E(CDIH)=10.250 E(NCS )=0.000 E(NOE )=24.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.230 E(kin)=6.381 temperature=0.458 | | Etotal =15.676 grad(E)=0.176 E(BOND)=14.342 E(ANGL)=6.726 | | E(DIHE)=2.381 E(IMPR)=3.273 E(VDW )=20.091 E(ELEC)=34.229 | | E(HARM)=0.000 E(CDIH)=1.167 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 100 steps ----------------------------- | E(kin)+E(total)=-15209.525 E(kin)=722.835 temperature=51.849 | | Etotal =-15932.360 grad(E)=11.692 E(BOND)=715.950 E(ANGL)=374.439 | | E(DIHE)=2260.639 E(IMPR)=109.391 E(VDW )=1255.507 E(ELEC)=-20683.748 | | E(HARM)=0.000 E(CDIH)=10.141 E(NCS )=0.000 E(NOE )=25.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.683 E(kin)=27.718 temperature=1.988 | | Etotal =91.470 grad(E)=0.492 E(BOND)=19.804 E(ANGL)=18.373 | | E(DIHE)=2.804 E(IMPR)=5.591 E(VDW )=59.949 E(ELEC)=111.237 | | E(HARM)=0.000 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=1.838 | | 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 637505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15310.701 E(kin)=696.415 temperature=49.954 | | Etotal =-16007.116 grad(E)=11.317 E(BOND)=720.366 E(ANGL)=358.852 | | E(DIHE)=2272.368 E(IMPR)=112.164 E(VDW )=1262.628 E(ELEC)=-20764.160 | | E(HARM)=0.000 E(CDIH)=7.858 E(NCS )=0.000 E(NOE )=22.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15318.178 E(kin)=696.408 temperature=49.953 | | Etotal =-16014.586 grad(E)=11.275 E(BOND)=703.220 E(ANGL)=354.877 | | E(DIHE)=2269.728 E(IMPR)=102.374 E(VDW )=1282.426 E(ELEC)=-20760.108 | | E(HARM)=0.000 E(CDIH)=8.988 E(NCS )=0.000 E(NOE )=23.909 | | 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)=3.101 E(kin)=6.146 temperature=0.441 | | Etotal =7.202 grad(E)=0.134 E(BOND)=14.291 E(ANGL)=5.644 | | E(DIHE)=1.790 E(IMPR)=5.687 E(VDW )=18.781 E(ELEC)=25.936 | | E(HARM)=0.000 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=2.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15245.743 E(kin)=714.026 temperature=51.217 | | Etotal =-15959.769 grad(E)=11.553 E(BOND)=711.706 E(ANGL)=367.918 | | E(DIHE)=2263.668 E(IMPR)=107.052 E(VDW )=1264.480 E(ELEC)=-20709.201 | | E(HARM)=0.000 E(CDIH)=9.757 E(NCS )=0.000 E(NOE )=24.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.463 E(kin)=26.076 temperature=1.870 | | Etotal =84.247 grad(E)=0.454 E(BOND)=19.119 E(ANGL)=17.908 | | E(DIHE)=4.967 E(IMPR)=6.524 E(VDW )=51.716 E(ELEC)=98.839 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=2.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15313.282 E(kin)=688.125 temperature=49.359 | | Etotal =-16001.407 grad(E)=11.441 E(BOND)=739.376 E(ANGL)=367.189 | | E(DIHE)=2275.033 E(IMPR)=105.875 E(VDW )=1231.492 E(ELEC)=-20757.332 | | E(HARM)=0.000 E(CDIH)=9.825 E(NCS )=0.000 E(NOE )=27.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15314.253 E(kin)=697.352 temperature=50.021 | | Etotal =-16011.605 grad(E)=11.293 E(BOND)=704.655 E(ANGL)=354.997 | | E(DIHE)=2275.378 E(IMPR)=108.137 E(VDW )=1233.199 E(ELEC)=-20723.709 | | E(HARM)=0.000 E(CDIH)=9.088 E(NCS )=0.000 E(NOE )=26.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.488 E(kin)=5.102 temperature=0.366 | | Etotal =6.491 grad(E)=0.116 E(BOND)=15.657 E(ANGL)=6.856 | | E(DIHE)=3.657 E(IMPR)=4.421 E(VDW )=12.092 E(ELEC)=18.950 | | E(HARM)=0.000 E(CDIH)=0.688 E(NCS )=0.000 E(NOE )=1.435 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15262.870 E(kin)=709.858 temperature=50.918 | | Etotal =-15972.728 grad(E)=11.488 E(BOND)=709.944 E(ANGL)=364.688 | | E(DIHE)=2266.596 E(IMPR)=107.323 E(VDW )=1256.660 E(ELEC)=-20712.828 | | E(HARM)=0.000 E(CDIH)=9.590 E(NCS )=0.000 E(NOE )=25.300 | | 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 200 steps ----------------------- | E(kin)+E(total)=97.705 E(kin)=23.846 temperature=1.710 | | Etotal =76.404 grad(E)=0.413 E(BOND)=18.568 E(ANGL)=16.840 | | E(DIHE)=6.896 E(IMPR)=6.085 E(VDW )=47.180 E(ELEC)=86.348 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=2.133 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.01044 0.00183 -0.00328 ang. mom. [amu A/ps] : 14027.52661 -9533.12387 -21391.79652 kin. ener. [Kcal/mol] : 0.03443 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15655.546 E(kin)=345.861 temperature=24.809 | | Etotal =-16001.407 grad(E)=11.441 E(BOND)=739.376 E(ANGL)=367.189 | | E(DIHE)=2275.033 E(IMPR)=105.875 E(VDW )=1231.492 E(ELEC)=-20757.332 | | E(HARM)=0.000 E(CDIH)=9.825 E(NCS )=0.000 E(NOE )=27.135 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16015.776 E(kin)=359.981 temperature=25.822 | | Etotal =-16375.757 grad(E)=8.160 E(BOND)=630.421 E(ANGL)=288.040 | | E(DIHE)=2265.709 E(IMPR)=92.417 E(VDW )=1262.931 E(ELEC)=-20945.917 | | E(HARM)=0.000 E(CDIH)=8.249 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)=-15886.114 E(kin)=392.427 temperature=28.149 | | Etotal =-16278.541 grad(E)=8.768 E(BOND)=632.153 E(ANGL)=299.702 | | E(DIHE)=2271.264 E(IMPR)=92.933 E(VDW )=1224.694 E(ELEC)=-20832.245 | | E(HARM)=0.000 E(CDIH)=8.486 E(NCS )=0.000 E(NOE )=24.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.194 E(kin)=25.493 temperature=1.829 | | Etotal =88.786 grad(E)=0.687 E(BOND)=19.583 E(ANGL)=16.682 | | E(DIHE)=2.926 E(IMPR)=4.951 E(VDW )=18.548 E(ELEC)=69.794 | | E(HARM)=0.000 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=1.095 | | 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 639121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16059.435 E(kin)=353.352 temperature=25.346 | | Etotal =-16412.787 grad(E)=7.661 E(BOND)=637.236 E(ANGL)=272.767 | | E(DIHE)=2264.746 E(IMPR)=87.496 E(VDW )=1359.149 E(ELEC)=-21066.348 | | E(HARM)=0.000 E(CDIH)=8.854 E(NCS )=0.000 E(NOE )=23.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16042.353 E(kin)=353.498 temperature=25.356 | | Etotal =-16395.851 grad(E)=7.941 E(BOND)=618.939 E(ANGL)=283.549 | | E(DIHE)=2265.863 E(IMPR)=85.674 E(VDW )=1321.463 E(ELEC)=-21003.000 | | E(HARM)=0.000 E(CDIH)=8.901 E(NCS )=0.000 E(NOE )=22.761 | | 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)=11.747 E(kin)=7.133 temperature=0.512 | | Etotal =12.215 grad(E)=0.241 E(BOND)=14.832 E(ANGL)=6.015 | | E(DIHE)=1.485 E(IMPR)=3.191 E(VDW )=32.949 E(ELEC)=46.863 | | E(HARM)=0.000 E(CDIH)=0.579 E(NCS )=0.000 E(NOE )=0.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15964.234 E(kin)=372.963 temperature=26.753 | | Etotal =-16337.196 grad(E)=8.354 E(BOND)=625.546 E(ANGL)=291.625 | | E(DIHE)=2268.563 E(IMPR)=89.304 E(VDW )=1273.078 E(ELEC)=-20917.622 | | E(HARM)=0.000 E(CDIH)=8.693 E(NCS )=0.000 E(NOE )=23.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.151 E(kin)=27.005 temperature=1.937 | | Etotal =86.351 grad(E)=0.660 E(BOND)=18.584 E(ANGL)=14.916 | | E(DIHE)=3.560 E(IMPR)=5.525 E(VDW )=55.280 E(ELEC)=104.034 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=1.294 | | 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 639838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16066.949 E(kin)=355.044 temperature=25.467 | | Etotal =-16421.993 grad(E)=7.790 E(BOND)=620.652 E(ANGL)=284.523 | | E(DIHE)=2257.013 E(IMPR)=89.198 E(VDW )=1323.584 E(ELEC)=-21029.418 | | E(HARM)=0.000 E(CDIH)=9.179 E(NCS )=0.000 E(NOE )=23.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16063.131 E(kin)=349.653 temperature=25.081 | | Etotal =-16412.784 grad(E)=7.834 E(BOND)=619.059 E(ANGL)=284.821 | | E(DIHE)=2260.122 E(IMPR)=85.450 E(VDW )=1341.725 E(ELEC)=-21036.758 | | E(HARM)=0.000 E(CDIH)=9.270 E(NCS )=0.000 E(NOE )=23.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.220 E(kin)=5.973 temperature=0.428 | | Etotal =6.173 grad(E)=0.176 E(BOND)=12.059 E(ANGL)=4.379 | | E(DIHE)=2.143 E(IMPR)=1.676 E(VDW )=11.933 E(ELEC)=16.292 | | E(HARM)=0.000 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=0.682 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15997.200 E(kin)=365.193 temperature=26.195 | | Etotal =-16362.392 grad(E)=8.181 E(BOND)=623.384 E(ANGL)=289.357 | | E(DIHE)=2265.749 E(IMPR)=88.019 E(VDW )=1295.961 E(ELEC)=-20957.334 | | E(HARM)=0.000 E(CDIH)=8.886 E(NCS )=0.000 E(NOE )=23.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=101.312 E(kin)=24.876 temperature=1.784 | | Etotal =79.078 grad(E)=0.601 E(BOND)=16.973 E(ANGL)=12.845 | | E(DIHE)=5.081 E(IMPR)=4.958 E(VDW )=55.963 E(ELEC)=102.264 | | E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=1.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16051.795 E(kin)=341.830 temperature=24.519 | | Etotal =-16393.625 grad(E)=8.103 E(BOND)=630.266 E(ANGL)=294.024 | | E(DIHE)=2253.225 E(IMPR)=89.187 E(VDW )=1303.081 E(ELEC)=-20992.464 | | E(HARM)=0.000 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=21.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16063.262 E(kin)=346.513 temperature=24.855 | | Etotal =-16409.775 grad(E)=7.838 E(BOND)=617.368 E(ANGL)=288.635 | | E(DIHE)=2254.850 E(IMPR)=87.652 E(VDW )=1303.889 E(ELEC)=-20995.441 | | E(HARM)=0.000 E(CDIH)=9.541 E(NCS )=0.000 E(NOE )=23.731 | | 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)=5.819 E(kin)=4.502 temperature=0.323 | | Etotal =8.132 grad(E)=0.138 E(BOND)=11.357 E(ANGL)=4.720 | | E(DIHE)=1.344 E(IMPR)=1.337 E(VDW )=6.485 E(ELEC)=15.921 | | E(HARM)=0.000 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=0.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16013.715 E(kin)=360.523 temperature=25.860 | | Etotal =-16374.238 grad(E)=8.095 E(BOND)=621.880 E(ANGL)=289.177 | | E(DIHE)=2263.025 E(IMPR)=87.927 E(VDW )=1297.943 E(ELEC)=-20966.861 | | E(HARM)=0.000 E(CDIH)=9.049 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.330 E(kin)=23.121 temperature=1.658 | | Etotal =71.607 grad(E)=0.545 E(BOND)=15.972 E(ANGL)=11.376 | | E(DIHE)=6.488 E(IMPR)=4.349 E(VDW )=48.695 E(ELEC)=90.438 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=1.084 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74782 -17.34678 -21.46402 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14031 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16393.625 grad(E)=8.103 E(BOND)=630.266 E(ANGL)=294.024 | | E(DIHE)=2253.225 E(IMPR)=89.187 E(VDW )=1303.081 E(ELEC)=-20992.464 | | E(HARM)=0.000 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=21.309 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16401.575 grad(E)=7.800 E(BOND)=626.479 E(ANGL)=290.704 | | E(DIHE)=2253.201 E(IMPR)=88.421 E(VDW )=1302.947 E(ELEC)=-20992.377 | | E(HARM)=0.000 E(CDIH)=7.739 E(NCS )=0.000 E(NOE )=21.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16459.379 grad(E)=5.321 E(BOND)=597.631 E(ANGL)=267.154 | | E(DIHE)=2253.034 E(IMPR)=83.474 E(VDW )=1301.840 E(ELEC)=-20991.603 | | E(HARM)=0.000 E(CDIH)=7.756 E(NCS )=0.000 E(NOE )=21.334 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16501.076 grad(E)=4.464 E(BOND)=569.214 E(ANGL)=253.567 | | E(DIHE)=2252.993 E(IMPR)=83.523 E(VDW )=1300.260 E(ELEC)=-20990.224 | | E(HARM)=0.000 E(CDIH)=8.207 E(NCS )=0.000 E(NOE )=21.384 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16517.386 grad(E)=6.810 E(BOND)=548.753 E(ANGL)=247.355 | | E(DIHE)=2253.275 E(IMPR)=92.459 E(VDW )=1298.491 E(ELEC)=-20987.245 | | E(HARM)=0.000 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=21.311 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16522.817 grad(E)=4.291 E(BOND)=553.785 E(ANGL)=248.902 | | E(DIHE)=2253.159 E(IMPR)=81.001 E(VDW )=1299.041 E(ELEC)=-20988.237 | | E(HARM)=0.000 E(CDIH)=8.200 E(NCS )=0.000 E(NOE )=21.333 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-16549.006 grad(E)=2.384 E(BOND)=540.732 E(ANGL)=241.328 | | E(DIHE)=2253.446 E(IMPR)=75.085 E(VDW )=1297.147 E(ELEC)=-20986.142 | | E(HARM)=0.000 E(CDIH)=8.156 E(NCS )=0.000 E(NOE )=21.243 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16551.670 grad(E)=2.867 E(BOND)=538.860 E(ANGL)=239.615 | | E(DIHE)=2253.609 E(IMPR)=75.688 E(VDW )=1296.407 E(ELEC)=-20985.227 | | E(HARM)=0.000 E(CDIH)=8.171 E(NCS )=0.000 E(NOE )=21.209 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16560.665 grad(E)=3.554 E(BOND)=534.888 E(ANGL)=236.037 | | E(DIHE)=2253.658 E(IMPR)=76.603 E(VDW )=1294.329 E(ELEC)=-20985.861 | | E(HARM)=0.000 E(CDIH)=8.480 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16561.567 grad(E)=2.648 E(BOND)=535.384 E(ANGL)=236.574 | | E(DIHE)=2253.630 E(IMPR)=74.160 E(VDW )=1294.795 E(ELEC)=-20985.714 | | E(HARM)=0.000 E(CDIH)=8.404 E(NCS )=0.000 E(NOE )=21.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16572.567 grad(E)=2.076 E(BOND)=532.228 E(ANGL)=233.696 | | E(DIHE)=2253.419 E(IMPR)=72.830 E(VDW )=1292.847 E(ELEC)=-20987.506 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=21.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16573.678 grad(E)=2.748 E(BOND)=531.820 E(ANGL)=232.982 | | E(DIHE)=2253.351 E(IMPR)=74.335 E(VDW )=1292.040 E(ELEC)=-20988.284 | | E(HARM)=0.000 E(CDIH)=8.818 E(NCS )=0.000 E(NOE )=21.259 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16586.516 grad(E)=2.575 E(BOND)=530.567 E(ANGL)=229.976 | | E(DIHE)=2252.928 E(IMPR)=73.335 E(VDW )=1289.040 E(ELEC)=-20992.534 | | E(HARM)=0.000 E(CDIH)=8.783 E(NCS )=0.000 E(NOE )=21.387 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16586.563 grad(E)=2.734 E(BOND)=530.674 E(ANGL)=229.901 | | E(DIHE)=2252.908 E(IMPR)=73.716 E(VDW )=1288.863 E(ELEC)=-20992.803 | | E(HARM)=0.000 E(CDIH)=8.782 E(NCS )=0.000 E(NOE )=21.397 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16595.430 grad(E)=3.029 E(BOND)=531.526 E(ANGL)=227.979 | | E(DIHE)=2253.387 E(IMPR)=75.231 E(VDW )=1285.770 E(ELEC)=-20999.331 | | E(HARM)=0.000 E(CDIH)=8.410 E(NCS )=0.000 E(NOE )=21.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-16596.339 grad(E)=2.232 E(BOND)=530.745 E(ANGL)=228.030 | | E(DIHE)=2253.258 E(IMPR)=72.969 E(VDW )=1286.441 E(ELEC)=-20997.813 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=21.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16606.208 grad(E)=1.641 E(BOND)=530.520 E(ANGL)=225.951 | | E(DIHE)=2253.658 E(IMPR)=71.172 E(VDW )=1284.994 E(ELEC)=-21002.571 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=21.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16609.758 grad(E)=2.414 E(BOND)=532.671 E(ANGL)=225.078 | | E(DIHE)=2254.179 E(IMPR)=72.073 E(VDW )=1283.669 E(ELEC)=-21007.577 | | E(HARM)=0.000 E(CDIH)=8.330 E(NCS )=0.000 E(NOE )=21.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16621.764 grad(E)=3.172 E(BOND)=535.457 E(ANGL)=222.897 | | E(DIHE)=2254.056 E(IMPR)=73.447 E(VDW )=1281.563 E(ELEC)=-21020.070 | | E(HARM)=0.000 E(CDIH)=8.749 E(NCS )=0.000 E(NOE )=22.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16621.898 grad(E)=2.862 E(BOND)=534.904 E(ANGL)=222.870 | | E(DIHE)=2254.053 E(IMPR)=72.632 E(VDW )=1281.722 E(ELEC)=-21018.887 | | E(HARM)=0.000 E(CDIH)=8.702 E(NCS )=0.000 E(NOE )=22.105 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16629.181 grad(E)=3.428 E(BOND)=539.025 E(ANGL)=222.731 | | E(DIHE)=2253.684 E(IMPR)=74.566 E(VDW )=1280.769 E(ELEC)=-21031.419 | | E(HARM)=0.000 E(CDIH)=9.003 E(NCS )=0.000 E(NOE )=22.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16630.570 grad(E)=2.308 E(BOND)=537.178 E(ANGL)=222.384 | | E(DIHE)=2253.770 E(IMPR)=71.730 E(VDW )=1280.952 E(ELEC)=-21027.848 | | E(HARM)=0.000 E(CDIH)=8.911 E(NCS )=0.000 E(NOE )=22.354 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16638.325 grad(E)=1.435 E(BOND)=537.790 E(ANGL)=221.216 | | E(DIHE)=2253.692 E(IMPR)=70.680 E(VDW )=1280.677 E(ELEC)=-21033.701 | | E(HARM)=0.000 E(CDIH)=8.781 E(NCS )=0.000 E(NOE )=22.540 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16639.592 grad(E)=1.830 E(BOND)=539.239 E(ANGL)=221.021 | | E(DIHE)=2253.681 E(IMPR)=71.661 E(VDW )=1280.618 E(ELEC)=-21037.197 | | E(HARM)=0.000 E(CDIH)=8.728 E(NCS )=0.000 E(NOE )=22.657 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16643.897 grad(E)=2.224 E(BOND)=539.794 E(ANGL)=219.972 | | E(DIHE)=2254.020 E(IMPR)=71.966 E(VDW )=1280.543 E(ELEC)=-21041.632 | | E(HARM)=0.000 E(CDIH)=8.630 E(NCS )=0.000 E(NOE )=22.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16644.163 grad(E)=1.757 E(BOND)=539.476 E(ANGL)=220.042 | | E(DIHE)=2253.947 E(IMPR)=71.181 E(VDW )=1280.538 E(ELEC)=-21040.773 | | E(HARM)=0.000 E(CDIH)=8.646 E(NCS )=0.000 E(NOE )=22.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16649.327 grad(E)=1.483 E(BOND)=538.497 E(ANGL)=219.248 | | E(DIHE)=2253.773 E(IMPR)=70.852 E(VDW )=1280.278 E(ELEC)=-21043.490 | | E(HARM)=0.000 E(CDIH)=8.682 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16649.604 grad(E)=1.846 E(BOND)=538.495 E(ANGL)=219.193 | | E(DIHE)=2253.735 E(IMPR)=71.476 E(VDW )=1280.231 E(ELEC)=-21044.280 | | E(HARM)=0.000 E(CDIH)=8.697 E(NCS )=0.000 E(NOE )=22.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16655.987 grad(E)=1.728 E(BOND)=536.360 E(ANGL)=218.994 | | E(DIHE)=2253.035 E(IMPR)=71.761 E(VDW )=1279.938 E(ELEC)=-21047.766 | | E(HARM)=0.000 E(CDIH)=8.834 E(NCS )=0.000 E(NOE )=22.856 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16656.184 grad(E)=2.054 E(BOND)=536.160 E(ANGL)=219.133 | | E(DIHE)=2252.898 E(IMPR)=72.478 E(VDW )=1279.913 E(ELEC)=-21048.493 | | E(HARM)=0.000 E(CDIH)=8.868 E(NCS )=0.000 E(NOE )=22.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16662.156 grad(E)=1.864 E(BOND)=533.828 E(ANGL)=220.176 | | E(DIHE)=2252.578 E(IMPR)=72.155 E(VDW )=1279.852 E(ELEC)=-21052.565 | | E(HARM)=0.000 E(CDIH)=8.966 E(NCS )=0.000 E(NOE )=22.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16662.208 grad(E)=1.697 E(BOND)=533.900 E(ANGL)=220.014 | | E(DIHE)=2252.601 E(IMPR)=71.850 E(VDW )=1279.840 E(ELEC)=-21052.222 | | E(HARM)=0.000 E(CDIH)=8.956 E(NCS )=0.000 E(NOE )=22.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16667.104 grad(E)=1.254 E(BOND)=532.030 E(ANGL)=220.300 | | E(DIHE)=2252.804 E(IMPR)=70.997 E(VDW )=1279.737 E(ELEC)=-21054.690 | | E(HARM)=0.000 E(CDIH)=8.899 E(NCS )=0.000 E(NOE )=22.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16667.288 grad(E)=1.495 E(BOND)=531.887 E(ANGL)=220.517 | | E(DIHE)=2252.863 E(IMPR)=71.269 E(VDW )=1279.740 E(ELEC)=-21055.268 | | E(HARM)=0.000 E(CDIH)=8.893 E(NCS )=0.000 E(NOE )=22.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16669.721 grad(E)=2.263 E(BOND)=530.739 E(ANGL)=220.385 | | E(DIHE)=2252.981 E(IMPR)=72.202 E(VDW )=1279.694 E(ELEC)=-21057.448 | | E(HARM)=0.000 E(CDIH)=8.997 E(NCS )=0.000 E(NOE )=22.727 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-16670.140 grad(E)=1.583 E(BOND)=530.891 E(ANGL)=220.301 | | E(DIHE)=2252.944 E(IMPR)=71.167 E(VDW )=1279.689 E(ELEC)=-21056.845 | | E(HARM)=0.000 E(CDIH)=8.964 E(NCS )=0.000 E(NOE )=22.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16673.901 grad(E)=1.116 E(BOND)=530.126 E(ANGL)=219.801 | | E(DIHE)=2252.952 E(IMPR)=70.584 E(VDW )=1279.660 E(ELEC)=-21058.760 | | E(HARM)=0.000 E(CDIH)=9.072 E(NCS )=0.000 E(NOE )=22.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16674.325 grad(E)=1.459 E(BOND)=530.073 E(ANGL)=219.773 | | E(DIHE)=2252.974 E(IMPR)=71.066 E(VDW )=1279.681 E(ELEC)=-21059.651 | | E(HARM)=0.000 E(CDIH)=9.132 E(NCS )=0.000 E(NOE )=22.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16679.438 grad(E)=1.071 E(BOND)=529.854 E(ANGL)=219.454 | | E(DIHE)=2252.995 E(IMPR)=70.575 E(VDW )=1279.789 E(ELEC)=-21063.819 | | E(HARM)=0.000 E(CDIH)=9.152 E(NCS )=0.000 E(NOE )=22.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-16680.640 grad(E)=1.528 E(BOND)=530.573 E(ANGL)=219.847 | | E(DIHE)=2253.034 E(IMPR)=71.239 E(VDW )=1279.987 E(ELEC)=-21067.026 | | E(HARM)=0.000 E(CDIH)=9.185 E(NCS )=0.000 E(NOE )=22.522 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-16681.654 grad(E)=3.202 E(BOND)=533.715 E(ANGL)=220.392 | | E(DIHE)=2253.110 E(IMPR)=75.785 E(VDW )=1280.739 E(ELEC)=-21076.926 | | E(HARM)=0.000 E(CDIH)=9.077 E(NCS )=0.000 E(NOE )=22.454 | | 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= 42 ------ stepsize= -0.0002 ----------------------- | Etotal =-16684.074 grad(E)=1.595 E(BOND)=531.828 E(ANGL)=219.846 | | E(DIHE)=2253.059 E(IMPR)=71.694 E(VDW )=1280.327 E(ELEC)=-21072.421 | | E(HARM)=0.000 E(CDIH)=9.116 E(NCS )=0.000 E(NOE )=22.479 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16688.271 grad(E)=1.180 E(BOND)=533.559 E(ANGL)=219.674 | | E(DIHE)=2253.010 E(IMPR)=71.428 E(VDW )=1280.812 E(ELEC)=-21078.198 | | E(HARM)=0.000 E(CDIH)=9.020 E(NCS )=0.000 E(NOE )=22.426 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-16688.489 grad(E)=1.447 E(BOND)=534.351 E(ANGL)=219.809 | | E(DIHE)=2253.003 E(IMPR)=71.798 E(VDW )=1280.983 E(ELEC)=-21079.844 | | E(HARM)=0.000 E(CDIH)=8.999 E(NCS )=0.000 E(NOE )=22.413 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16690.851 grad(E)=2.091 E(BOND)=535.715 E(ANGL)=219.381 | | E(DIHE)=2252.945 E(IMPR)=72.885 E(VDW )=1281.635 E(ELEC)=-21084.765 | | E(HARM)=0.000 E(CDIH)=8.989 E(NCS )=0.000 E(NOE )=22.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-16691.182 grad(E)=1.502 E(BOND)=535.220 E(ANGL)=219.403 | | E(DIHE)=2252.954 E(IMPR)=71.921 E(VDW )=1281.446 E(ELEC)=-21083.492 | | E(HARM)=0.000 E(CDIH)=8.989 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16694.674 grad(E)=0.972 E(BOND)=535.638 E(ANGL)=218.846 | | E(DIHE)=2252.935 E(IMPR)=70.925 E(VDW )=1282.097 E(ELEC)=-21086.518 | | E(HARM)=0.000 E(CDIH)=9.034 E(NCS )=0.000 E(NOE )=22.370 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-16695.011 grad(E)=1.228 E(BOND)=536.178 E(ANGL)=218.825 | | E(DIHE)=2252.940 E(IMPR)=70.996 E(VDW )=1282.407 E(ELEC)=-21087.788 | | E(HARM)=0.000 E(CDIH)=9.062 E(NCS )=0.000 E(NOE )=22.370 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16697.830 grad(E)=1.233 E(BOND)=536.897 E(ANGL)=218.361 | | E(DIHE)=2252.852 E(IMPR)=70.752 E(VDW )=1283.191 E(ELEC)=-21091.388 | | E(HARM)=0.000 E(CDIH)=9.061 E(NCS )=0.000 E(NOE )=22.443 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16697.860 grad(E)=1.366 E(BOND)=537.047 E(ANGL)=218.351 | | E(DIHE)=2252.845 E(IMPR)=70.893 E(VDW )=1283.288 E(ELEC)=-21091.798 | | E(HARM)=0.000 E(CDIH)=9.062 E(NCS )=0.000 E(NOE )=22.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16700.183 grad(E)=1.483 E(BOND)=538.206 E(ANGL)=218.036 | | E(DIHE)=2252.780 E(IMPR)=71.070 E(VDW )=1284.431 E(ELEC)=-21096.329 | | E(HARM)=0.000 E(CDIH)=9.070 E(NCS )=0.000 E(NOE )=22.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16700.265 grad(E)=1.233 E(BOND)=537.936 E(ANGL)=218.029 | | E(DIHE)=2252.788 E(IMPR)=70.758 E(VDW )=1284.243 E(ELEC)=-21095.624 | | E(HARM)=0.000 E(CDIH)=9.066 E(NCS )=0.000 E(NOE )=22.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16703.052 grad(E)=0.855 E(BOND)=537.907 E(ANGL)=217.642 | | E(DIHE)=2252.728 E(IMPR)=70.410 E(VDW )=1285.229 E(ELEC)=-21098.558 | | E(HARM)=0.000 E(CDIH)=9.015 E(NCS )=0.000 E(NOE )=22.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-16703.665 grad(E)=1.173 E(BOND)=538.303 E(ANGL)=217.624 | | E(DIHE)=2252.711 E(IMPR)=70.820 E(VDW )=1286.002 E(ELEC)=-21100.715 | | E(HARM)=0.000 E(CDIH)=8.982 E(NCS )=0.000 E(NOE )=22.607 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-16706.593 grad(E)=1.276 E(BOND)=536.653 E(ANGL)=217.236 | | E(DIHE)=2252.669 E(IMPR)=70.901 E(VDW )=1287.903 E(ELEC)=-21103.520 | | E(HARM)=0.000 E(CDIH)=8.926 E(NCS )=0.000 E(NOE )=22.638 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16706.600 grad(E)=1.215 E(BOND)=536.689 E(ANGL)=217.228 | | E(DIHE)=2252.669 E(IMPR)=70.830 E(VDW )=1287.811 E(ELEC)=-21103.390 | | E(HARM)=0.000 E(CDIH)=8.927 E(NCS )=0.000 E(NOE )=22.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16707.744 grad(E)=1.877 E(BOND)=534.918 E(ANGL)=217.017 | | E(DIHE)=2252.466 E(IMPR)=71.860 E(VDW )=1289.848 E(ELEC)=-21105.483 | | E(HARM)=0.000 E(CDIH)=8.953 E(NCS )=0.000 E(NOE )=22.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-16708.423 grad(E)=1.070 E(BOND)=535.390 E(ANGL)=216.962 | | E(DIHE)=2252.534 E(IMPR)=70.727 E(VDW )=1289.055 E(ELEC)=-21104.694 | | E(HARM)=0.000 E(CDIH)=8.942 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16710.270 grad(E)=0.817 E(BOND)=534.561 E(ANGL)=216.680 | | E(DIHE)=2252.398 E(IMPR)=70.543 E(VDW )=1290.126 E(ELEC)=-21106.198 | | E(HARM)=0.000 E(CDIH)=8.951 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-16710.467 grad(E)=1.082 E(BOND)=534.368 E(ANGL)=216.674 | | E(DIHE)=2252.342 E(IMPR)=70.764 E(VDW )=1290.622 E(ELEC)=-21106.873 | | E(HARM)=0.000 E(CDIH)=8.962 E(NCS )=0.000 E(NOE )=22.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16711.667 grad(E)=1.492 E(BOND)=534.268 E(ANGL)=216.940 | | E(DIHE)=2252.278 E(IMPR)=71.145 E(VDW )=1292.426 E(ELEC)=-21110.352 | | E(HARM)=0.000 E(CDIH)=8.980 E(NCS )=0.000 E(NOE )=22.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-16711.914 grad(E)=1.008 E(BOND)=534.201 E(ANGL)=216.800 | | E(DIHE)=2252.294 E(IMPR)=70.611 E(VDW )=1291.889 E(ELEC)=-21109.337 | | E(HARM)=0.000 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=22.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16713.748 grad(E)=0.724 E(BOND)=534.194 E(ANGL)=217.042 | | E(DIHE)=2252.276 E(IMPR)=70.281 E(VDW )=1293.032 E(ELEC)=-21112.110 | | E(HARM)=0.000 E(CDIH)=8.932 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= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-16714.253 grad(E)=1.030 E(BOND)=534.539 E(ANGL)=217.503 | | E(DIHE)=2252.270 E(IMPR)=70.422 E(VDW )=1294.056 E(ELEC)=-21114.513 | | E(HARM)=0.000 E(CDIH)=8.908 E(NCS )=0.000 E(NOE )=22.562 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-16715.578 grad(E)=1.736 E(BOND)=534.788 E(ANGL)=217.781 | | E(DIHE)=2252.340 E(IMPR)=71.247 E(VDW )=1296.138 E(ELEC)=-21119.174 | | E(HARM)=0.000 E(CDIH)=8.819 E(NCS )=0.000 E(NOE )=22.484 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-16715.885 grad(E)=1.171 E(BOND)=534.599 E(ANGL)=217.616 | | E(DIHE)=2252.316 E(IMPR)=70.510 E(VDW )=1295.494 E(ELEC)=-21117.768 | | E(HARM)=0.000 E(CDIH)=8.843 E(NCS )=0.000 E(NOE )=22.506 | | 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 =-16717.891 grad(E)=0.717 E(BOND)=534.715 E(ANGL)=217.373 | | E(DIHE)=2252.429 E(IMPR)=70.226 E(VDW )=1296.930 E(ELEC)=-21120.832 | | E(HARM)=0.000 E(CDIH)=8.802 E(NCS )=0.000 E(NOE )=22.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16718.003 grad(E)=0.863 E(BOND)=534.892 E(ANGL)=217.399 | | E(DIHE)=2252.466 E(IMPR)=70.360 E(VDW )=1297.372 E(ELEC)=-21121.742 | | E(HARM)=0.000 E(CDIH)=8.795 E(NCS )=0.000 E(NOE )=22.456 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16719.595 grad(E)=0.670 E(BOND)=535.167 E(ANGL)=216.914 | | E(DIHE)=2252.505 E(IMPR)=70.340 E(VDW )=1298.576 E(ELEC)=-21124.314 | | E(HARM)=0.000 E(CDIH)=8.787 E(NCS )=0.000 E(NOE )=22.430 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-16719.876 grad(E)=0.947 E(BOND)=535.556 E(ANGL)=216.747 | | E(DIHE)=2252.535 E(IMPR)=70.662 E(VDW )=1299.358 E(ELEC)=-21125.936 | | E(HARM)=0.000 E(CDIH)=8.787 E(NCS )=0.000 E(NOE )=22.415 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-16721.032 grad(E)=1.473 E(BOND)=536.804 E(ANGL)=216.480 | | E(DIHE)=2252.714 E(IMPR)=71.171 E(VDW )=1301.434 E(ELEC)=-21130.869 | | E(HARM)=0.000 E(CDIH)=8.860 E(NCS )=0.000 E(NOE )=22.374 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-16721.231 grad(E)=1.033 E(BOND)=536.368 E(ANGL)=216.493 | | E(DIHE)=2252.662 E(IMPR)=70.684 E(VDW )=1300.848 E(ELEC)=-21129.506 | | E(HARM)=0.000 E(CDIH)=8.837 E(NCS )=0.000 E(NOE )=22.384 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16722.701 grad(E)=0.885 E(BOND)=537.043 E(ANGL)=216.406 | | E(DIHE)=2252.803 E(IMPR)=70.555 E(VDW )=1302.413 E(ELEC)=-21133.190 | | E(HARM)=0.000 E(CDIH)=8.902 E(NCS )=0.000 E(NOE )=22.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16722.711 grad(E)=0.962 E(BOND)=537.130 E(ANGL)=216.414 | | E(DIHE)=2252.817 E(IMPR)=70.623 E(VDW )=1302.561 E(ELEC)=-21133.530 | | E(HARM)=0.000 E(CDIH)=8.908 E(NCS )=0.000 E(NOE )=22.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16724.233 grad(E)=0.780 E(BOND)=537.237 E(ANGL)=216.326 | | E(DIHE)=2252.826 E(IMPR)=70.432 E(VDW )=1304.077 E(ELEC)=-21136.433 | | E(HARM)=0.000 E(CDIH)=8.918 E(NCS )=0.000 E(NOE )=22.384 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16724.288 grad(E)=0.934 E(BOND)=537.332 E(ANGL)=216.352 | | E(DIHE)=2252.830 E(IMPR)=70.553 E(VDW )=1304.435 E(ELEC)=-21137.100 | | E(HARM)=0.000 E(CDIH)=8.922 E(NCS )=0.000 E(NOE )=22.388 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16725.630 grad(E)=0.969 E(BOND)=536.849 E(ANGL)=216.068 | | E(DIHE)=2252.794 E(IMPR)=70.346 E(VDW )=1306.396 E(ELEC)=-21139.387 | | E(HARM)=0.000 E(CDIH)=8.860 E(NCS )=0.000 E(NOE )=22.443 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-16725.643 grad(E)=0.879 E(BOND)=536.867 E(ANGL)=216.075 | | E(DIHE)=2252.796 E(IMPR)=70.281 E(VDW )=1306.219 E(ELEC)=-21139.185 | | E(HARM)=0.000 E(CDIH)=8.865 E(NCS )=0.000 E(NOE )=22.438 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16727.137 grad(E)=0.675 E(BOND)=536.257 E(ANGL)=215.582 | | E(DIHE)=2252.866 E(IMPR)=69.897 E(VDW )=1307.914 E(ELEC)=-21140.956 | | E(HARM)=0.000 E(CDIH)=8.814 E(NCS )=0.000 E(NOE )=22.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-16727.232 grad(E)=0.847 E(BOND)=536.171 E(ANGL)=215.497 | | E(DIHE)=2252.891 E(IMPR)=69.954 E(VDW )=1308.474 E(ELEC)=-21141.526 | | E(HARM)=0.000 E(CDIH)=8.801 E(NCS )=0.000 E(NOE )=22.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-16728.031 grad(E)=1.351 E(BOND)=536.146 E(ANGL)=214.920 | | E(DIHE)=2252.915 E(IMPR)=70.525 E(VDW )=1310.724 E(ELEC)=-21144.657 | | E(HARM)=0.000 E(CDIH)=8.836 E(NCS )=0.000 E(NOE )=22.562 | | 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-16728.242 grad(E)=0.889 E(BOND)=536.078 E(ANGL)=215.049 | | E(DIHE)=2252.905 E(IMPR)=70.029 E(VDW )=1310.008 E(ELEC)=-21143.677 | | E(HARM)=0.000 E(CDIH)=8.823 E(NCS )=0.000 E(NOE )=22.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16729.443 grad(E)=0.596 E(BOND)=536.191 E(ANGL)=214.744 | | E(DIHE)=2252.896 E(IMPR)=69.856 E(VDW )=1311.547 E(ELEC)=-21146.162 | | E(HARM)=0.000 E(CDIH)=8.900 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16729.488 grad(E)=0.706 E(BOND)=536.280 E(ANGL)=214.717 | | E(DIHE)=2252.896 E(IMPR)=69.930 E(VDW )=1311.912 E(ELEC)=-21146.740 | | E(HARM)=0.000 E(CDIH)=8.920 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16730.539 grad(E)=0.632 E(BOND)=536.011 E(ANGL)=214.677 | | E(DIHE)=2252.915 E(IMPR)=69.759 E(VDW )=1313.004 E(ELEC)=-21148.466 | | E(HARM)=0.000 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=22.633 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-16730.685 grad(E)=0.893 E(BOND)=535.983 E(ANGL)=214.725 | | E(DIHE)=2252.929 E(IMPR)=69.878 E(VDW )=1313.603 E(ELEC)=-21149.392 | | E(HARM)=0.000 E(CDIH)=8.935 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16731.493 grad(E)=1.098 E(BOND)=535.806 E(ANGL)=214.727 | | E(DIHE)=2252.927 E(IMPR)=69.962 E(VDW )=1315.333 E(ELEC)=-21151.846 | | E(HARM)=0.000 E(CDIH)=8.906 E(NCS )=0.000 E(NOE )=22.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-16731.589 grad(E)=0.798 E(BOND)=535.801 E(ANGL)=214.691 | | E(DIHE)=2252.926 E(IMPR)=69.740 E(VDW )=1314.901 E(ELEC)=-21151.244 | | E(HARM)=0.000 E(CDIH)=8.912 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16732.614 grad(E)=0.560 E(BOND)=535.726 E(ANGL)=214.427 | | E(DIHE)=2252.961 E(IMPR)=69.584 E(VDW )=1316.010 E(ELEC)=-21152.844 | | E(HARM)=0.000 E(CDIH)=8.845 E(NCS )=0.000 E(NOE )=22.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-16732.852 grad(E)=0.775 E(BOND)=535.813 E(ANGL)=214.320 | | E(DIHE)=2252.994 E(IMPR)=69.740 E(VDW )=1316.877 E(ELEC)=-21154.069 | | E(HARM)=0.000 E(CDIH)=8.797 E(NCS )=0.000 E(NOE )=22.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-16733.918 grad(E)=0.879 E(BOND)=536.485 E(ANGL)=214.148 | | E(DIHE)=2253.203 E(IMPR)=69.589 E(VDW )=1318.974 E(ELEC)=-21157.684 | | E(HARM)=0.000 E(CDIH)=8.709 E(NCS )=0.000 E(NOE )=22.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-16733.931 grad(E)=0.789 E(BOND)=536.393 E(ANGL)=214.148 | | E(DIHE)=2253.182 E(IMPR)=69.534 E(VDW )=1318.764 E(ELEC)=-21157.329 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=22.659 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16734.925 grad(E)=0.779 E(BOND)=537.382 E(ANGL)=214.094 | | E(DIHE)=2253.309 E(IMPR)=69.538 E(VDW )=1320.671 E(ELEC)=-21161.274 | | E(HARM)=0.000 E(CDIH)=8.701 E(NCS )=0.000 E(NOE )=22.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-16734.932 grad(E)=0.721 E(BOND)=537.293 E(ANGL)=214.086 | | E(DIHE)=2253.299 E(IMPR)=69.492 E(VDW )=1320.530 E(ELEC)=-21160.987 | | E(HARM)=0.000 E(CDIH)=8.702 E(NCS )=0.000 E(NOE )=22.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16735.944 grad(E)=0.632 E(BOND)=537.977 E(ANGL)=213.838 | | E(DIHE)=2253.294 E(IMPR)=69.509 E(VDW )=1321.928 E(ELEC)=-21163.913 | | E(HARM)=0.000 E(CDIH)=8.764 E(NCS )=0.000 E(NOE )=22.659 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-16735.992 grad(E)=0.778 E(BOND)=538.225 E(ANGL)=213.808 | | E(DIHE)=2253.294 E(IMPR)=69.626 E(VDW )=1322.312 E(ELEC)=-21164.702 | | E(HARM)=0.000 E(CDIH)=8.782 E(NCS )=0.000 E(NOE )=22.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-16736.516 grad(E)=1.204 E(BOND)=538.755 E(ANGL)=213.418 | | E(DIHE)=2253.293 E(IMPR)=70.178 E(VDW )=1324.005 E(ELEC)=-21167.689 | | E(HARM)=0.000 E(CDIH)=8.851 E(NCS )=0.000 E(NOE )=22.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-16736.697 grad(E)=0.756 E(BOND)=538.527 E(ANGL)=213.512 | | E(DIHE)=2253.292 E(IMPR)=69.733 E(VDW )=1323.430 E(ELEC)=-21166.686 | | E(HARM)=0.000 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=22.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16737.653 grad(E)=0.519 E(BOND)=538.398 E(ANGL)=213.261 | | E(DIHE)=2253.347 E(IMPR)=69.568 E(VDW )=1324.472 E(ELEC)=-21168.195 | | E(HARM)=0.000 E(CDIH)=8.821 E(NCS )=0.000 E(NOE )=22.674 | | 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= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-16737.893 grad(E)=0.708 E(BOND)=538.457 E(ANGL)=213.171 | | E(DIHE)=2253.396 E(IMPR)=69.661 E(VDW )=1325.334 E(ELEC)=-21169.413 | | E(HARM)=0.000 E(CDIH)=8.822 E(NCS )=0.000 E(NOE )=22.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-16738.609 grad(E)=1.079 E(BOND)=538.345 E(ANGL)=213.316 | | E(DIHE)=2253.463 E(IMPR)=69.965 E(VDW )=1326.979 E(ELEC)=-21172.137 | | E(HARM)=0.000 E(CDIH)=8.767 E(NCS )=0.000 E(NOE )=22.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-16738.689 grad(E)=0.803 E(BOND)=538.326 E(ANGL)=213.248 | | E(DIHE)=2253.446 E(IMPR)=69.727 E(VDW )=1326.577 E(ELEC)=-21171.482 | | E(HARM)=0.000 E(CDIH)=8.779 E(NCS )=0.000 E(NOE )=22.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16739.587 grad(E)=0.560 E(BOND)=538.276 E(ANGL)=213.448 | | E(DIHE)=2253.457 E(IMPR)=69.548 E(VDW )=1327.877 E(ELEC)=-21173.656 | | E(HARM)=0.000 E(CDIH)=8.768 E(NCS )=0.000 E(NOE )=22.695 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16739.602 grad(E)=0.632 E(BOND)=538.298 E(ANGL)=213.498 | | E(DIHE)=2253.460 E(IMPR)=69.582 E(VDW )=1328.069 E(ELEC)=-21173.973 | | E(HARM)=0.000 E(CDIH)=8.767 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16740.363 grad(E)=0.501 E(BOND)=538.071 E(ANGL)=213.474 | | E(DIHE)=2253.535 E(IMPR)=69.424 E(VDW )=1329.007 E(ELEC)=-21175.340 | | E(HARM)=0.000 E(CDIH)=8.788 E(NCS )=0.000 E(NOE )=22.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-16740.476 grad(E)=0.694 E(BOND)=538.028 E(ANGL)=213.512 | | E(DIHE)=2253.580 E(IMPR)=69.500 E(VDW )=1329.543 E(ELEC)=-21176.108 | | E(HARM)=0.000 E(CDIH)=8.802 E(NCS )=0.000 E(NOE )=22.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-16741.142 grad(E)=0.816 E(BOND)=537.430 E(ANGL)=213.411 | | E(DIHE)=2253.740 E(IMPR)=69.641 E(VDW )=1331.025 E(ELEC)=-21177.795 | | E(HARM)=0.000 E(CDIH)=8.778 E(NCS )=0.000 E(NOE )=22.628 | | 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= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-16741.182 grad(E)=0.647 E(BOND)=537.509 E(ANGL)=213.408 | | E(DIHE)=2253.709 E(IMPR)=69.510 E(VDW )=1330.737 E(ELEC)=-21177.471 | | E(HARM)=0.000 E(CDIH)=8.782 E(NCS )=0.000 E(NOE )=22.635 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16741.911 grad(E)=0.567 E(BOND)=536.784 E(ANGL)=213.281 | | E(DIHE)=2253.928 E(IMPR)=69.363 E(VDW )=1331.836 E(ELEC)=-21178.436 | | E(HARM)=0.000 E(CDIH)=8.723 E(NCS )=0.000 E(NOE )=22.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16741.935 grad(E)=0.675 E(BOND)=536.661 E(ANGL)=213.275 | | E(DIHE)=2253.976 E(IMPR)=69.406 E(VDW )=1332.073 E(ELEC)=-21178.641 | | E(HARM)=0.000 E(CDIH)=8.711 E(NCS )=0.000 E(NOE )=22.605 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16742.574 grad(E)=0.820 E(BOND)=536.329 E(ANGL)=213.214 | | E(DIHE)=2254.046 E(IMPR)=69.490 E(VDW )=1333.493 E(ELEC)=-21180.383 | | E(HARM)=0.000 E(CDIH)=8.661 E(NCS )=0.000 E(NOE )=22.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-16742.589 grad(E)=0.708 E(BOND)=536.353 E(ANGL)=213.209 | | E(DIHE)=2254.036 E(IMPR)=69.417 E(VDW )=1333.305 E(ELEC)=-21180.155 | | E(HARM)=0.000 E(CDIH)=8.667 E(NCS )=0.000 E(NOE )=22.580 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16743.316 grad(E)=0.558 E(BOND)=536.563 E(ANGL)=213.169 | | E(DIHE)=2253.972 E(IMPR)=69.498 E(VDW )=1334.505 E(ELEC)=-21182.275 | | E(HARM)=0.000 E(CDIH)=8.688 E(NCS )=0.000 E(NOE )=22.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16743.325 grad(E)=0.622 E(BOND)=536.607 E(ANGL)=213.176 | | E(DIHE)=2253.964 E(IMPR)=69.558 E(VDW )=1334.657 E(ELEC)=-21182.540 | | E(HARM)=0.000 E(CDIH)=8.691 E(NCS )=0.000 E(NOE )=22.562 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16744.091 grad(E)=0.457 E(BOND)=537.086 E(ANGL)=213.159 | | E(DIHE)=2254.068 E(IMPR)=69.366 E(VDW )=1335.656 E(ELEC)=-21184.702 | | E(HARM)=0.000 E(CDIH)=8.722 E(NCS )=0.000 E(NOE )=22.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-16744.217 grad(E)=0.623 E(BOND)=537.474 E(ANGL)=213.222 | | E(DIHE)=2254.133 E(IMPR)=69.396 E(VDW )=1336.266 E(ELEC)=-21186.000 | | E(HARM)=0.000 E(CDIH)=8.743 E(NCS )=0.000 E(NOE )=22.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-16744.614 grad(E)=1.125 E(BOND)=538.059 E(ANGL)=213.006 | | E(DIHE)=2254.139 E(IMPR)=69.747 E(VDW )=1337.956 E(ELEC)=-21188.756 | | E(HARM)=0.000 E(CDIH)=8.711 E(NCS )=0.000 E(NOE )=22.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-16744.791 grad(E)=0.691 E(BOND)=537.796 E(ANGL)=213.045 | | E(DIHE)=2254.135 E(IMPR)=69.406 E(VDW )=1337.347 E(ELEC)=-21187.773 | | E(HARM)=0.000 E(CDIH)=8.721 E(NCS )=0.000 E(NOE )=22.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16745.496 grad(E)=0.461 E(BOND)=538.015 E(ANGL)=212.751 | | E(DIHE)=2254.183 E(IMPR)=69.241 E(VDW )=1338.383 E(ELEC)=-21189.269 | | E(HARM)=0.000 E(CDIH)=8.696 E(NCS )=0.000 E(NOE )=22.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-16745.536 grad(E)=0.560 E(BOND)=538.126 E(ANGL)=212.697 | | E(DIHE)=2254.198 E(IMPR)=69.274 E(VDW )=1338.694 E(ELEC)=-21189.712 | | E(HARM)=0.000 E(CDIH)=8.691 E(NCS )=0.000 E(NOE )=22.496 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16746.184 grad(E)=0.484 E(BOND)=538.471 E(ANGL)=212.535 | | E(DIHE)=2254.276 E(IMPR)=69.036 E(VDW )=1339.513 E(ELEC)=-21191.183 | | E(HARM)=0.000 E(CDIH)=8.705 E(NCS )=0.000 E(NOE )=22.462 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-16746.270 grad(E)=0.672 E(BOND)=538.722 E(ANGL)=212.495 | | E(DIHE)=2254.318 E(IMPR)=69.034 E(VDW )=1339.944 E(ELEC)=-21191.944 | | E(HARM)=0.000 E(CDIH)=8.716 E(NCS )=0.000 E(NOE )=22.445 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16746.755 grad(E)=0.928 E(BOND)=539.442 E(ANGL)=212.622 | | E(DIHE)=2254.449 E(IMPR)=68.984 E(VDW )=1341.130 E(ELEC)=-21194.499 | | E(HARM)=0.000 E(CDIH)=8.702 E(NCS )=0.000 E(NOE )=22.416 | | 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-16746.818 grad(E)=0.674 E(BOND)=539.229 E(ANGL)=212.570 | | E(DIHE)=2254.415 E(IMPR)=68.867 E(VDW )=1340.826 E(ELEC)=-21193.854 | | E(HARM)=0.000 E(CDIH)=8.705 E(NCS )=0.000 E(NOE )=22.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16747.537 grad(E)=0.472 E(BOND)=539.532 E(ANGL)=212.775 | | E(DIHE)=2254.535 E(IMPR)=68.657 E(VDW )=1341.724 E(ELEC)=-21195.825 | | E(HARM)=0.000 E(CDIH)=8.641 E(NCS )=0.000 E(NOE )=22.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-16747.615 grad(E)=0.612 E(BOND)=539.737 E(ANGL)=212.912 | | E(DIHE)=2254.592 E(IMPR)=68.684 E(VDW )=1342.137 E(ELEC)=-21196.718 | | E(HARM)=0.000 E(CDIH)=8.614 E(NCS )=0.000 E(NOE )=22.426 | | 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= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-16748.283 grad(E)=0.618 E(BOND)=539.651 E(ANGL)=212.951 | | E(DIHE)=2254.566 E(IMPR)=68.752 E(VDW )=1343.243 E(ELEC)=-21198.454 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=22.449 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-16748.283 grad(E)=0.633 E(BOND)=539.652 E(ANGL)=212.954 | | E(DIHE)=2254.565 E(IMPR)=68.763 E(VDW )=1343.271 E(ELEC)=-21198.497 | | E(HARM)=0.000 E(CDIH)=8.559 E(NCS )=0.000 E(NOE )=22.450 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16748.919 grad(E)=0.569 E(BOND)=539.210 E(ANGL)=212.623 | | E(DIHE)=2254.448 E(IMPR)=68.865 E(VDW )=1344.444 E(ELEC)=-21199.558 | | E(HARM)=0.000 E(CDIH)=8.572 E(NCS )=0.000 E(NOE )=22.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16748.920 grad(E)=0.541 E(BOND)=539.224 E(ANGL)=212.634 | | E(DIHE)=2254.453 E(IMPR)=68.842 E(VDW )=1344.387 E(ELEC)=-21199.507 | | E(HARM)=0.000 E(CDIH)=8.571 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16749.530 grad(E)=0.438 E(BOND)=538.745 E(ANGL)=212.374 | | E(DIHE)=2254.531 E(IMPR)=68.791 E(VDW )=1345.218 E(ELEC)=-21200.264 | | E(HARM)=0.000 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=22.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-16749.606 grad(E)=0.594 E(BOND)=538.579 E(ANGL)=212.290 | | E(DIHE)=2254.571 E(IMPR)=68.863 E(VDW )=1345.635 E(ELEC)=-21200.637 | | E(HARM)=0.000 E(CDIH)=8.590 E(NCS )=0.000 E(NOE )=22.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-16749.889 grad(E)=1.040 E(BOND)=538.144 E(ANGL)=212.526 | | E(DIHE)=2254.692 E(IMPR)=69.119 E(VDW )=1346.870 E(ELEC)=-21202.322 | | E(HARM)=0.000 E(CDIH)=8.550 E(NCS )=0.000 E(NOE )=22.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-16750.038 grad(E)=0.620 E(BOND)=538.267 E(ANGL)=212.411 | | E(DIHE)=2254.646 E(IMPR)=68.843 E(VDW )=1346.410 E(ELEC)=-21201.701 | | E(HARM)=0.000 E(CDIH)=8.564 E(NCS )=0.000 E(NOE )=22.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16750.640 grad(E)=0.402 E(BOND)=538.052 E(ANGL)=212.742 | | E(DIHE)=2254.679 E(IMPR)=68.632 E(VDW )=1347.151 E(ELEC)=-21202.982 | | E(HARM)=0.000 E(CDIH)=8.542 E(NCS )=0.000 E(NOE )=22.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-16750.749 grad(E)=0.527 E(BOND)=537.998 E(ANGL)=213.019 | | E(DIHE)=2254.704 E(IMPR)=68.609 E(VDW )=1347.635 E(ELEC)=-21203.803 | | E(HARM)=0.000 E(CDIH)=8.533 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-16751.310 grad(E)=0.569 E(BOND)=538.008 E(ANGL)=212.918 | | E(DIHE)=2254.781 E(IMPR)=68.578 E(VDW )=1348.512 E(ELEC)=-21205.250 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=22.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16751.319 grad(E)=0.644 E(BOND)=538.028 E(ANGL)=212.916 | | E(DIHE)=2254.792 E(IMPR)=68.609 E(VDW )=1348.636 E(ELEC)=-21205.453 | | E(HARM)=0.000 E(CDIH)=8.568 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16751.802 grad(E)=0.603 E(BOND)=538.230 E(ANGL)=212.555 | | E(DIHE)=2254.882 E(IMPR)=68.638 E(VDW )=1349.698 E(ELEC)=-21207.006 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=22.607 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16751.813 grad(E)=0.515 E(BOND)=538.188 E(ANGL)=212.591 | | E(DIHE)=2254.870 E(IMPR)=68.589 E(VDW )=1349.556 E(ELEC)=-21206.801 | | E(HARM)=0.000 E(CDIH)=8.589 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16752.279 grad(E)=0.385 E(BOND)=538.309 E(ANGL)=212.332 | | E(DIHE)=2254.895 E(IMPR)=68.633 E(VDW )=1350.208 E(ELEC)=-21207.797 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=22.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-16752.436 grad(E)=0.563 E(BOND)=538.532 E(ANGL)=212.136 | | E(DIHE)=2254.923 E(IMPR)=68.804 E(VDW )=1350.873 E(ELEC)=-21208.799 | | E(HARM)=0.000 E(CDIH)=8.482 E(NCS )=0.000 E(NOE )=22.613 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-16752.841 grad(E)=0.740 E(BOND)=539.293 E(ANGL)=211.850 | | E(DIHE)=2254.928 E(IMPR)=69.201 E(VDW )=1352.141 E(ELEC)=-21211.346 | | E(HARM)=0.000 E(CDIH)=8.463 E(NCS )=0.000 E(NOE )=22.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-16752.897 grad(E)=0.530 E(BOND)=539.066 E(ANGL)=211.904 | | E(DIHE)=2254.926 E(IMPR)=68.994 E(VDW )=1351.811 E(ELEC)=-21210.690 | | E(HARM)=0.000 E(CDIH)=8.467 E(NCS )=0.000 E(NOE )=22.625 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16753.401 grad(E)=0.419 E(BOND)=539.554 E(ANGL)=211.760 | | E(DIHE)=2254.949 E(IMPR)=69.081 E(VDW )=1352.583 E(ELEC)=-21212.496 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=22.642 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-16753.431 grad(E)=0.522 E(BOND)=539.743 E(ANGL)=211.740 | | E(DIHE)=2254.957 E(IMPR)=69.164 E(VDW )=1352.825 E(ELEC)=-21213.053 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=22.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-16753.767 grad(E)=0.782 E(BOND)=539.904 E(ANGL)=211.670 | | E(DIHE)=2254.927 E(IMPR)=69.338 E(VDW )=1353.832 E(ELEC)=-21214.659 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=22.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-16753.815 grad(E)=0.563 E(BOND)=539.838 E(ANGL)=211.673 | | E(DIHE)=2254.934 E(IMPR)=69.201 E(VDW )=1353.567 E(ELEC)=-21214.241 | | E(HARM)=0.000 E(CDIH)=8.553 E(NCS )=0.000 E(NOE )=22.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16754.265 grad(E)=0.428 E(BOND)=539.605 E(ANGL)=211.592 | | E(DIHE)=2254.950 E(IMPR)=69.123 E(VDW )=1354.272 E(ELEC)=-21214.968 | | E(HARM)=0.000 E(CDIH)=8.500 E(NCS )=0.000 E(NOE )=22.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-16754.278 grad(E)=0.502 E(BOND)=539.576 E(ANGL)=211.588 | | E(DIHE)=2254.953 E(IMPR)=69.150 E(VDW )=1354.420 E(ELEC)=-21215.119 | | E(HARM)=0.000 E(CDIH)=8.489 E(NCS )=0.000 E(NOE )=22.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16754.747 grad(E)=0.400 E(BOND)=539.320 E(ANGL)=211.484 | | E(DIHE)=2255.035 E(IMPR)=68.971 E(VDW )=1355.061 E(ELEC)=-21215.710 | | E(HARM)=0.000 E(CDIH)=8.440 E(NCS )=0.000 E(NOE )=22.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-16754.783 grad(E)=0.513 E(BOND)=539.260 E(ANGL)=211.469 | | E(DIHE)=2255.065 E(IMPR)=68.978 E(VDW )=1355.298 E(ELEC)=-21215.924 | | E(HARM)=0.000 E(CDIH)=8.423 E(NCS )=0.000 E(NOE )=22.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-16755.164 grad(E)=0.689 E(BOND)=539.324 E(ANGL)=211.374 | | E(DIHE)=2255.085 E(IMPR)=69.232 E(VDW )=1356.084 E(ELEC)=-21217.298 | | E(HARM)=0.000 E(CDIH)=8.414 E(NCS )=0.000 E(NOE )=22.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-16755.188 grad(E)=0.546 E(BOND)=539.291 E(ANGL)=211.378 | | E(DIHE)=2255.081 E(IMPR)=69.122 E(VDW )=1355.928 E(ELEC)=-21217.029 | | E(HARM)=0.000 E(CDIH)=8.415 E(NCS )=0.000 E(NOE )=22.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16755.623 grad(E)=0.422 E(BOND)=539.395 E(ANGL)=211.471 | | E(DIHE)=2255.166 E(IMPR)=69.115 E(VDW )=1356.537 E(ELEC)=-21218.335 | | E(HARM)=0.000 E(CDIH)=8.418 E(NCS )=0.000 E(NOE )=22.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-16755.626 grad(E)=0.454 E(BOND)=539.411 E(ANGL)=211.484 | | E(DIHE)=2255.173 E(IMPR)=69.133 E(VDW )=1356.587 E(ELEC)=-21218.440 | | E(HARM)=0.000 E(CDIH)=8.418 E(NCS )=0.000 E(NOE )=22.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16756.020 grad(E)=0.379 E(BOND)=539.179 E(ANGL)=211.728 | | E(DIHE)=2255.222 E(IMPR)=69.014 E(VDW )=1357.047 E(ELEC)=-21219.190 | | E(HARM)=0.000 E(CDIH)=8.377 E(NCS )=0.000 E(NOE )=22.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-16756.063 grad(E)=0.509 E(BOND)=539.113 E(ANGL)=211.865 | | E(DIHE)=2255.244 E(IMPR)=69.024 E(VDW )=1357.258 E(ELEC)=-21219.529 | | E(HARM)=0.000 E(CDIH)=8.361 E(NCS )=0.000 E(NOE )=22.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16756.334 grad(E)=0.671 E(BOND)=538.758 E(ANGL)=212.051 | | E(DIHE)=2255.237 E(IMPR)=69.063 E(VDW )=1357.908 E(ELEC)=-21220.298 | | E(HARM)=0.000 E(CDIH)=8.351 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-16756.380 grad(E)=0.467 E(BOND)=538.834 E(ANGL)=211.985 | | E(DIHE)=2255.238 E(IMPR)=68.972 E(VDW )=1357.727 E(ELEC)=-21220.087 | | E(HARM)=0.000 E(CDIH)=8.353 E(NCS )=0.000 E(NOE )=22.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-16756.743 grad(E)=0.363 E(BOND)=538.620 E(ANGL)=211.855 | | E(DIHE)=2255.223 E(IMPR)=68.913 E(VDW )=1358.096 E(ELEC)=-21220.443 | | E(HARM)=0.000 E(CDIH)=8.399 E(NCS )=0.000 E(NOE )=22.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-16756.793 grad(E)=0.498 E(BOND)=538.546 E(ANGL)=211.813 | | E(DIHE)=2255.216 E(IMPR)=68.950 E(VDW )=1358.295 E(ELEC)=-21220.632 | | E(HARM)=0.000 E(CDIH)=8.426 E(NCS )=0.000 E(NOE )=22.592 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16757.082 grad(E)=0.609 E(BOND)=538.597 E(ANGL)=211.800 | | E(DIHE)=2255.232 E(IMPR)=68.852 E(VDW )=1358.892 E(ELEC)=-21221.494 | | E(HARM)=0.000 E(CDIH)=8.463 E(NCS )=0.000 E(NOE )=22.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-16757.111 grad(E)=0.456 E(BOND)=538.568 E(ANGL)=211.792 | | E(DIHE)=2255.228 E(IMPR)=68.811 E(VDW )=1358.753 E(ELEC)=-21221.295 | | E(HARM)=0.000 E(CDIH)=8.454 E(NCS )=0.000 E(NOE )=22.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16757.492 grad(E)=0.304 E(BOND)=538.765 E(ANGL)=211.936 | | E(DIHE)=2255.264 E(IMPR)=68.659 E(VDW )=1359.126 E(ELEC)=-21222.233 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=22.561 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-16757.568 grad(E)=0.406 E(BOND)=538.961 E(ANGL)=212.079 | | E(DIHE)=2255.290 E(IMPR)=68.624 E(VDW )=1359.385 E(ELEC)=-21222.874 | | E(HARM)=0.000 E(CDIH)=8.417 E(NCS )=0.000 E(NOE )=22.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16757.972 grad(E)=0.418 E(BOND)=539.539 E(ANGL)=212.058 | | E(DIHE)=2255.288 E(IMPR)=68.543 E(VDW )=1359.879 E(ELEC)=-21224.238 | | E(HARM)=0.000 E(CDIH)=8.435 E(NCS )=0.000 E(NOE )=22.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16757.979 grad(E)=0.477 E(BOND)=539.642 E(ANGL)=212.065 | | E(DIHE)=2255.289 E(IMPR)=68.555 E(VDW )=1359.955 E(ELEC)=-21224.444 | | E(HARM)=0.000 E(CDIH)=8.438 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-16758.218 grad(E)=0.692 E(BOND)=540.209 E(ANGL)=211.688 | | E(DIHE)=2255.276 E(IMPR)=68.641 E(VDW )=1360.493 E(ELEC)=-21225.534 | | E(HARM)=0.000 E(CDIH)=8.502 E(NCS )=0.000 E(NOE )=22.506 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-16758.269 grad(E)=0.467 E(BOND)=540.021 E(ANGL)=211.784 | | E(DIHE)=2255.279 E(IMPR)=68.535 E(VDW )=1360.333 E(ELEC)=-21225.214 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=22.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16758.618 grad(E)=0.341 E(BOND)=540.138 E(ANGL)=211.473 | | E(DIHE)=2255.253 E(IMPR)=68.501 E(VDW )=1360.659 E(ELEC)=-21225.654 | | E(HARM)=0.000 E(CDIH)=8.504 E(NCS )=0.000 E(NOE )=22.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-16758.646 grad(E)=0.432 E(BOND)=540.209 E(ANGL)=211.375 | | E(DIHE)=2255.244 E(IMPR)=68.541 E(VDW )=1360.780 E(ELEC)=-21225.814 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=22.506 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16758.985 grad(E)=0.459 E(BOND)=540.105 E(ANGL)=211.390 | | E(DIHE)=2255.328 E(IMPR)=68.367 E(VDW )=1361.164 E(ELEC)=-21226.317 | | E(HARM)=0.000 E(CDIH)=8.473 E(NCS )=0.000 E(NOE )=22.506 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16758.986 grad(E)=0.483 E(BOND)=540.104 E(ANGL)=211.393 | | E(DIHE)=2255.332 E(IMPR)=68.367 E(VDW )=1361.185 E(ELEC)=-21226.344 | | E(HARM)=0.000 E(CDIH)=8.471 E(NCS )=0.000 E(NOE )=22.506 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16759.260 grad(E)=0.515 E(BOND)=540.076 E(ANGL)=211.556 | | E(DIHE)=2255.447 E(IMPR)=68.188 E(VDW )=1361.563 E(ELEC)=-21227.037 | | E(HARM)=0.000 E(CDIH)=8.440 E(NCS )=0.000 E(NOE )=22.506 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-16759.271 grad(E)=0.425 E(BOND)=540.070 E(ANGL)=211.523 | | E(DIHE)=2255.428 E(IMPR)=68.181 E(VDW )=1361.501 E(ELEC)=-21226.925 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=22.506 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-16759.581 grad(E)=0.320 E(BOND)=540.057 E(ANGL)=211.572 | | E(DIHE)=2255.414 E(IMPR)=68.116 E(VDW )=1361.734 E(ELEC)=-21227.440 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=22.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-16759.640 grad(E)=0.451 E(BOND)=540.091 E(ANGL)=211.634 | | E(DIHE)=2255.407 E(IMPR)=68.140 E(VDW )=1361.894 E(ELEC)=-21227.785 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=22.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-16759.888 grad(E)=0.559 E(BOND)=539.844 E(ANGL)=211.636 | | E(DIHE)=2255.420 E(IMPR)=68.215 E(VDW )=1362.249 E(ELEC)=-21228.239 | | E(HARM)=0.000 E(CDIH)=8.472 E(NCS )=0.000 E(NOE )=22.515 | | 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-16759.918 grad(E)=0.407 E(BOND)=539.888 E(ANGL)=211.624 | | E(DIHE)=2255.416 E(IMPR)=68.138 E(VDW )=1362.160 E(ELEC)=-21228.128 | | E(HARM)=0.000 E(CDIH)=8.471 E(NCS )=0.000 E(NOE )=22.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16760.235 grad(E)=0.296 E(BOND)=539.392 E(ANGL)=211.543 | | E(DIHE)=2255.429 E(IMPR)=68.043 E(VDW )=1362.388 E(ELEC)=-21228.004 | | E(HARM)=0.000 E(CDIH)=8.448 E(NCS )=0.000 E(NOE )=22.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-16760.287 grad(E)=0.406 E(BOND)=539.141 E(ANGL)=211.524 | | E(DIHE)=2255.438 E(IMPR)=68.038 E(VDW )=1362.528 E(ELEC)=-21227.928 | | E(HARM)=0.000 E(CDIH)=8.435 E(NCS )=0.000 E(NOE )=22.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-16760.456 grad(E)=0.759 E(BOND)=538.725 E(ANGL)=211.371 | | E(DIHE)=2255.410 E(IMPR)=68.260 E(VDW )=1362.817 E(ELEC)=-21228.061 | | E(HARM)=0.000 E(CDIH)=8.449 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-16760.525 grad(E)=0.473 E(BOND)=538.850 E(ANGL)=211.411 | | E(DIHE)=2255.419 E(IMPR)=68.092 E(VDW )=1362.714 E(ELEC)=-21228.015 | | E(HARM)=0.000 E(CDIH)=8.444 E(NCS )=0.000 E(NOE )=22.560 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16760.829 grad(E)=0.309 E(BOND)=538.829 E(ANGL)=211.338 | | E(DIHE)=2255.389 E(IMPR)=68.094 E(VDW )=1362.866 E(ELEC)=-21228.405 | | E(HARM)=0.000 E(CDIH)=8.474 E(NCS )=0.000 E(NOE )=22.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16760.855 grad(E)=0.385 E(BOND)=538.847 E(ANGL)=211.327 | | E(DIHE)=2255.378 E(IMPR)=68.139 E(VDW )=1362.928 E(ELEC)=-21228.556 | | E(HARM)=0.000 E(CDIH)=8.487 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16761.152 grad(E)=0.301 E(BOND)=539.053 E(ANGL)=211.407 | | E(DIHE)=2255.293 E(IMPR)=68.128 E(VDW )=1363.011 E(ELEC)=-21229.173 | | E(HARM)=0.000 E(CDIH)=8.510 E(NCS )=0.000 E(NOE )=22.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-16761.193 grad(E)=0.412 E(BOND)=539.193 E(ANGL)=211.470 | | E(DIHE)=2255.249 E(IMPR)=68.183 E(VDW )=1363.057 E(ELEC)=-21229.497 | | E(HARM)=0.000 E(CDIH)=8.522 E(NCS )=0.000 E(NOE )=22.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-16761.416 grad(E)=0.584 E(BOND)=539.520 E(ANGL)=211.511 | | E(DIHE)=2255.193 E(IMPR)=68.324 E(VDW )=1363.160 E(ELEC)=-21230.286 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=22.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-16761.445 grad(E)=0.425 E(BOND)=539.417 E(ANGL)=211.488 | | E(DIHE)=2255.207 E(IMPR)=68.237 E(VDW )=1363.133 E(ELEC)=-21230.086 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=22.657 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16761.716 grad(E)=0.347 E(BOND)=539.531 E(ANGL)=211.366 | | E(DIHE)=2255.289 E(IMPR)=68.192 E(VDW )=1363.178 E(ELEC)=-21230.452 | | E(HARM)=0.000 E(CDIH)=8.494 E(NCS )=0.000 E(NOE )=22.686 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16761.718 grad(E)=0.375 E(BOND)=539.546 E(ANGL)=211.358 | | E(DIHE)=2255.296 E(IMPR)=68.201 E(VDW )=1363.182 E(ELEC)=-21230.483 | | E(HARM)=0.000 E(CDIH)=8.493 E(NCS )=0.000 E(NOE )=22.688 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16762.008 grad(E)=0.282 E(BOND)=539.676 E(ANGL)=211.212 | | E(DIHE)=2255.386 E(IMPR)=68.111 E(VDW )=1363.176 E(ELEC)=-21230.794 | | E(HARM)=0.000 E(CDIH)=8.516 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-16762.062 grad(E)=0.393 E(BOND)=539.808 E(ANGL)=211.147 | | E(DIHE)=2255.447 E(IMPR)=68.104 E(VDW )=1363.174 E(ELEC)=-21230.996 | | E(HARM)=0.000 E(CDIH)=8.532 E(NCS )=0.000 E(NOE )=22.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-16762.259 grad(E)=0.666 E(BOND)=540.180 E(ANGL)=211.383 | | E(DIHE)=2255.481 E(IMPR)=68.105 E(VDW )=1363.169 E(ELEC)=-21231.869 | | E(HARM)=0.000 E(CDIH)=8.561 E(NCS )=0.000 E(NOE )=22.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-16762.303 grad(E)=0.451 E(BOND)=540.050 E(ANGL)=211.299 | | E(DIHE)=2255.470 E(IMPR)=68.035 E(VDW )=1363.169 E(ELEC)=-21231.607 | | E(HARM)=0.000 E(CDIH)=8.552 E(NCS )=0.000 E(NOE )=22.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16762.590 grad(E)=0.331 E(BOND)=540.249 E(ANGL)=211.520 | | E(DIHE)=2255.439 E(IMPR)=67.956 E(VDW )=1363.169 E(ELEC)=-21232.189 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=22.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16762.600 grad(E)=0.394 E(BOND)=540.310 E(ANGL)=211.583 | | E(DIHE)=2255.432 E(IMPR)=67.966 E(VDW )=1363.170 E(ELEC)=-21232.325 | | E(HARM)=0.000 E(CDIH)=8.543 E(NCS )=0.000 E(NOE )=22.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16762.835 grad(E)=0.398 E(BOND)=540.223 E(ANGL)=211.471 | | E(DIHE)=2255.486 E(IMPR)=67.976 E(VDW )=1363.196 E(ELEC)=-21232.408 | | E(HARM)=0.000 E(CDIH)=8.516 E(NCS )=0.000 E(NOE )=22.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-16762.835 grad(E)=0.410 E(BOND)=540.222 E(ANGL)=211.468 | | E(DIHE)=2255.488 E(IMPR)=67.981 E(VDW )=1363.197 E(ELEC)=-21232.410 | | E(HARM)=0.000 E(CDIH)=8.515 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.702 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.252 E(NOE)= 3.168 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 1 of 1242 NOEs X-PLOR> evaluate ($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 19 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.520 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.130 E(NOE)= 0.843 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.706 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.126 E(NOE)= 0.793 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.094 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.114 E(NOE)= 0.651 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.166 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.126 E(NOE)= 0.791 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.717 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.107 E(NOE)= 0.571 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.575 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.125 E(NOE)= 0.785 ========== spectrum 1 restraint 92 ========== set-i-atoms 76 LEU HB2 set-j-atoms 77 GLU HN R= 4.505 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.125 E(NOE)= 0.785 ========== spectrum 1 restraint 98 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.487 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 498 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.894 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.104 E(NOE)= 0.545 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.462 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.112 E(NOE)= 0.631 ========== spectrum 1 restraint 573 ========== set-i-atoms 57 ARG HN set-j-atoms 60 LYS HN R= 4.746 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.116 E(NOE)= 0.674 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.396 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.166 E(NOE)= 1.378 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.066 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.116 E(NOE)= 0.674 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.351 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.121 E(NOE)= 0.732 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.702 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.252 E(NOE)= 3.168 ========== spectrum 1 restraint 903 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.508 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.128 E(NOE)= 0.825 ========== spectrum 1 restraint 1120 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 4.159 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.129 E(NOE)= 0.826 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 17 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 17 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 17.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.191208E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 57.660 Energy= 0.023 C= 1.000 Equil= 28.000 Delta= -8.660 Range= 21.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 1 RMS deviation= 0.996 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.995605 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 76 C | 77 N ) 1.272 1.329 -0.057 0.804 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 1 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186156E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 1.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 33 C | 34 N | 34 HN ) 113.611 119.249 -5.637 0.484 50.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.998 120.002 -5.004 0.381 50.000 ( 71 HB | 71 CB | 71 CG1 ) 102.528 108.128 -5.600 0.478 50.000 ( 76 HN | 76 N | 76 CA ) 124.358 119.237 5.122 0.400 50.000 ( 76 CA | 76 CB | 76 HB2 ) 102.938 109.283 -6.345 0.613 50.000 ( 75 C | 76 N | 76 HN ) 111.331 119.249 -7.918 0.955 50.000 ( 82 CA | 82 CB | 82 CG ) 121.115 116.039 5.076 1.962 250.000 ( 88 N | 88 CA | 88 C ) 104.624 111.140 -6.515 3.233 250.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.920 120.002 -5.082 0.393 50.000 ( 89 HN | 89 N | 89 CA ) 113.663 119.237 -5.573 0.473 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 10 RMS deviation= 1.052 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05203 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 10.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 10 CA | 10 C | 11 N | 11 CA ) 169.963 180.000 10.037 3.069 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 171.801 180.000 8.199 2.048 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -171.150 180.000 -8.850 2.386 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.260 180.000 5.740 1.004 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.395 180.000 -5.605 0.957 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) -174.841 180.000 -5.159 0.811 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 169.958 180.000 10.042 3.072 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -173.130 180.000 -6.870 1.438 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.896 180.000 6.104 1.135 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -172.832 180.000 -7.168 1.565 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 170.884 180.000 9.116 2.531 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -174.782 180.000 -5.218 0.829 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.809 180.000 -6.191 1.168 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) 172.818 180.000 7.182 1.571 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 173.257 180.000 6.743 1.385 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -172.085 180.000 -7.915 1.908 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 171.338 180.000 8.662 2.286 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 17 RMS deviation= 1.359 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.35911 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 17.0000 (real) X-PLOR> X-PLOR> if ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3000 atoms have been selected out of 4677 SELRPN: 3000 atoms have been selected out of 4677 SELRPN: 3000 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4677 SELRPN: 1677 atoms have been selected out of 4677 SELRPN: 1677 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 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 4677 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9000 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16936.667 grad(E)=2.829 E(BOND)=540.222 E(ANGL)=103.012 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1363.197 E(ELEC)=-21232.410 | | E(HARM)=0.000 E(CDIH)=8.515 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 | ------------------------------------------------------------------------------- NBONDS: found 642271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.5241 ----------------------- | Etotal =13493.123 grad(E)=144.166 E(BOND)=9849.636 E(ANGL)=19520.781 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=2016.762 E(ELEC)=-20183.369 | | E(HARM)=0.000 E(CDIH)=8.515 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= 3 ------ stepsize= 0.0009 ----------------------- | Etotal =-16936.750 grad(E)=2.832 E(BOND)=538.917 E(ANGL)=102.513 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1363.056 E(ELEC)=-21230.548 | | E(HARM)=0.000 E(CDIH)=8.515 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16936.886 grad(E)=2.829 E(BOND)=538.620 E(ANGL)=102.748 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1362.909 E(ELEC)=-21230.475 | | E(HARM)=0.000 E(CDIH)=8.515 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= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-16936.988 grad(E)=2.834 E(BOND)=538.145 E(ANGL)=103.247 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1362.641 E(ELEC)=-21230.333 | | E(HARM)=0.000 E(CDIH)=8.515 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-16937.353 grad(E)=2.830 E(BOND)=537.745 E(ANGL)=103.281 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1362.360 E(ELEC)=-21230.050 | | E(HARM)=0.000 E(CDIH)=8.515 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= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-16937.497 grad(E)=2.835 E(BOND)=537.473 E(ANGL)=103.346 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1362.090 E(ELEC)=-21229.718 | | E(HARM)=0.000 E(CDIH)=8.515 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= 8 ------ stepsize= 0.0014 ----------------------- | Etotal =-16937.642 grad(E)=2.864 E(BOND)=538.818 E(ANGL)=102.118 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1361.644 E(ELEC)=-21229.533 | | E(HARM)=0.000 E(CDIH)=8.515 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= 9 ------ stepsize= -0.0006 ----------------------- | Etotal =-16937.793 grad(E)=2.837 E(BOND)=538.165 E(ANGL)=102.533 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1361.809 E(ELEC)=-21229.612 | | E(HARM)=0.000 E(CDIH)=8.515 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-16937.829 grad(E)=2.841 E(BOND)=541.849 E(ANGL)=103.405 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1361.590 E(ELEC)=-21233.985 | | E(HARM)=0.000 E(CDIH)=8.515 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= 11 ------ stepsize= -0.0003 ----------------------- | Etotal =-16937.951 grad(E)=2.827 E(BOND)=540.060 E(ANGL)=102.930 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1361.685 E(ELEC)=-21231.939 | | E(HARM)=0.000 E(CDIH)=8.515 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= 12 ------ stepsize= 0.0003 ----------------------- | Etotal =-16937.998 grad(E)=2.827 E(BOND)=540.068 E(ANGL)=102.950 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1361.637 E(ELEC)=-21231.964 | | E(HARM)=0.000 E(CDIH)=8.515 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= 13 ------ stepsize= 0.0031 ----------------------- | Etotal =-16938.323 grad(E)=2.830 E(BOND)=540.180 E(ANGL)=103.145 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1361.218 E(ELEC)=-21232.178 | | E(HARM)=0.000 E(CDIH)=8.515 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= 14 ------ stepsize= 0.0044 ----------------------- | Etotal =-16938.494 grad(E)=2.846 E(BOND)=540.484 E(ANGL)=103.493 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1360.676 E(ELEC)=-21232.460 | | E(HARM)=0.000 E(CDIH)=8.515 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= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-16938.570 grad(E)=2.863 E(BOND)=538.913 E(ANGL)=102.640 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1359.839 E(ELEC)=-21229.274 | | E(HARM)=0.000 E(CDIH)=8.515 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= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-16938.786 grad(E)=2.832 E(BOND)=539.578 E(ANGL)=102.880 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1360.200 E(ELEC)=-21230.756 | | E(HARM)=0.000 E(CDIH)=8.515 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-16938.913 grad(E)=2.827 E(BOND)=539.396 E(ANGL)=102.848 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1360.082 E(ELEC)=-21230.551 | | E(HARM)=0.000 E(CDIH)=8.515 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16938.932 grad(E)=2.827 E(BOND)=539.334 E(ANGL)=102.837 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1360.017 E(ELEC)=-21230.432 | | E(HARM)=0.000 E(CDIH)=8.515 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-16939.004 grad(E)=2.827 E(BOND)=539.443 E(ANGL)=103.010 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1359.830 E(ELEC)=-21230.599 | | E(HARM)=0.000 E(CDIH)=8.515 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= 20 ------ stepsize= 0.0020 ----------------------- | Etotal =-16939.114 grad(E)=2.835 E(BOND)=539.913 E(ANGL)=103.669 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1359.178 E(ELEC)=-21231.186 | | E(HARM)=0.000 E(CDIH)=8.515 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-16939.320 grad(E)=2.832 E(BOND)=538.896 E(ANGL)=102.886 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1358.337 E(ELEC)=-21228.750 | | E(HARM)=0.000 E(CDIH)=8.515 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= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-16939.324 grad(E)=2.834 E(BOND)=538.748 E(ANGL)=102.779 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1358.207 E(ELEC)=-21228.371 | | E(HARM)=0.000 E(CDIH)=8.515 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= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-16939.607 grad(E)=2.830 E(BOND)=538.963 E(ANGL)=102.674 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1357.389 E(ELEC)=-21227.946 | | E(HARM)=0.000 E(CDIH)=8.515 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-16939.666 grad(E)=2.834 E(BOND)=539.203 E(ANGL)=102.634 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1356.821 E(ELEC)=-21227.636 | | E(HARM)=0.000 E(CDIH)=8.515 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= 25 ------ stepsize= 0.0010 ----------------------- | Etotal =-16939.916 grad(E)=2.830 E(BOND)=539.788 E(ANGL)=103.278 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1355.422 E(ELEC)=-21227.717 | | E(HARM)=0.000 E(CDIH)=8.515 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= 26 ------ stepsize= -0.0002 ----------------------- | Etotal =-16939.935 grad(E)=2.828 E(BOND)=539.617 E(ANGL)=103.133 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1355.706 E(ELEC)=-21227.703 | | E(HARM)=0.000 E(CDIH)=8.515 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= 27 ------ stepsize= 0.0008 ----------------------- | Etotal =-16939.975 grad(E)=2.833 E(BOND)=538.673 E(ANGL)=102.470 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1355.452 E(ELEC)=-21225.882 | | E(HARM)=0.000 E(CDIH)=8.515 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= 28 ------ stepsize= -0.0002 ----------------------- | Etotal =-16939.981 grad(E)=2.829 E(BOND)=538.928 E(ANGL)=102.638 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1355.521 E(ELEC)=-21226.381 | | E(HARM)=0.000 E(CDIH)=8.515 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-16940.069 grad(E)=2.829 E(BOND)=538.923 E(ANGL)=102.660 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1355.398 E(ELEC)=-21226.362 | | E(HARM)=0.000 E(CDIH)=8.515 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= 30 ------ stepsize= 0.0026 ----------------------- | Etotal =-16940.399 grad(E)=2.835 E(BOND)=539.122 E(ANGL)=102.881 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1354.468 E(ELEC)=-21226.181 | | E(HARM)=0.000 E(CDIH)=8.515 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= 31 ------ stepsize= 0.0011 ----------------------- | Etotal =-16940.649 grad(E)=2.833 E(BOND)=538.911 E(ANGL)=103.383 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1353.837 E(ELEC)=-21226.092 | | E(HARM)=0.000 E(CDIH)=8.515 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= 32 ------ stepsize= -0.0003 ----------------------- | Etotal =-16940.697 grad(E)=2.829 E(BOND)=538.887 E(ANGL)=103.225 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1354.005 E(ELEC)=-21226.126 | | E(HARM)=0.000 E(CDIH)=8.515 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= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-16940.659 grad(E)=2.842 E(BOND)=537.805 E(ANGL)=102.303 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1353.713 E(ELEC)=-21223.793 | | E(HARM)=0.000 E(CDIH)=8.515 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= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-16940.737 grad(E)=2.828 E(BOND)=538.422 E(ANGL)=102.796 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1353.882 E(ELEC)=-21225.149 | | E(HARM)=0.000 E(CDIH)=8.515 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16940.785 grad(E)=2.827 E(BOND)=538.652 E(ANGL)=102.789 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1353.786 E(ELEC)=-21225.323 | | E(HARM)=0.000 E(CDIH)=8.515 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= 36 ------ stepsize= 0.0030 ----------------------- | Etotal =-16940.987 grad(E)=2.832 E(BOND)=540.879 E(ANGL)=102.753 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1352.940 E(ELEC)=-21226.870 | | E(HARM)=0.000 E(CDIH)=8.515 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= 37 ------ stepsize= 0.0011 ----------------------- | Etotal =-16941.321 grad(E)=2.833 E(BOND)=541.861 E(ANGL)=103.144 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1351.910 E(ELEC)=-21227.548 | | E(HARM)=0.000 E(CDIH)=8.515 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-16941.364 grad(E)=2.841 E(BOND)=542.424 E(ANGL)=103.384 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1351.400 E(ELEC)=-21227.884 | | E(HARM)=0.000 E(CDIH)=8.515 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-16941.453 grad(E)=2.846 E(BOND)=540.285 E(ANGL)=102.269 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1349.856 E(ELEC)=-21223.175 | | E(HARM)=0.000 E(CDIH)=8.515 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= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-16941.578 grad(E)=2.830 E(BOND)=541.152 E(ANGL)=102.660 | | E(DIHE)=2255.488 E(IMPR)=2.605 E(VDW )=1350.516 E(ELEC)=-21225.216 | | E(HARM)=0.000 E(CDIH)=8.515 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 | ------------------------------------------------------------------------------- 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 4677 X-PLOR> vector do (refx=x) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4677 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4677 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4677 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4677 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4677 SELRPN: 0 atoms have been selected out of 4677 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14031 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12397 exclusions, 4287 interactions(1-4) and 8110 GB exclusions NBONDS: found 642225 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 =-18745.968 grad(E)=2.491 E(BOND)=541.152 E(ANGL)=102.660 | | E(DIHE)=451.098 E(IMPR)=2.605 E(VDW )=1350.516 E(ELEC)=-21225.216 | | E(HARM)=0.000 E(CDIH)=8.515 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-18755.068 grad(E)=2.093 E(BOND)=537.099 E(ANGL)=103.909 | | E(DIHE)=451.155 E(IMPR)=2.720 E(VDW )=1349.021 E(ELEC)=-21228.416 | | E(HARM)=0.011 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=22.534 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-18773.836 grad(E)=2.522 E(BOND)=531.145 E(ANGL)=114.933 | | E(DIHE)=451.487 E(IMPR)=3.438 E(VDW )=1342.609 E(ELEC)=-21242.948 | | E(HARM)=0.335 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=21.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-18799.388 grad(E)=2.149 E(BOND)=522.318 E(ANGL)=131.437 | | E(DIHE)=450.997 E(IMPR)=5.436 E(VDW )=1334.712 E(ELEC)=-21267.866 | | E(HARM)=1.485 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=18.605 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-18799.554 grad(E)=1.977 E(BOND)=521.513 E(ANGL)=129.797 | | E(DIHE)=451.027 E(IMPR)=5.252 E(VDW )=1335.249 E(ELEC)=-21266.012 | | E(HARM)=1.364 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=18.825 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-18822.025 grad(E)=1.526 E(BOND)=516.782 E(ANGL)=135.259 | | E(DIHE)=451.249 E(IMPR)=7.358 E(VDW )=1326.562 E(ELEC)=-21280.878 | | E(HARM)=2.543 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=16.817 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-18827.132 grad(E)=2.183 E(BOND)=519.172 E(ANGL)=142.207 | | E(DIHE)=451.497 E(IMPR)=9.397 E(VDW )=1320.663 E(ELEC)=-21292.109 | | E(HARM)=3.838 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=15.469 | | 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= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-18837.933 grad(E)=2.914 E(BOND)=528.908 E(ANGL)=155.919 | | E(DIHE)=452.092 E(IMPR)=15.941 E(VDW )=1305.087 E(ELEC)=-21322.933 | | E(HARM)=8.259 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=13.358 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-18844.317 grad(E)=1.641 E(BOND)=518.246 E(ANGL)=149.102 | | E(DIHE)=451.816 E(IMPR)=13.191 E(VDW )=1310.538 E(ELEC)=-21311.311 | | E(HARM)=6.318 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=14.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-18857.979 grad(E)=1.219 E(BOND)=518.774 E(ANGL)=148.419 | | E(DIHE)=451.921 E(IMPR)=15.629 E(VDW )=1305.641 E(ELEC)=-21321.599 | | E(HARM)=7.967 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=13.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-18860.711 grad(E)=1.643 E(BOND)=522.455 E(ANGL)=149.393 | | E(DIHE)=452.032 E(IMPR)=17.486 E(VDW )=1302.589 E(ELEC)=-21328.631 | | E(HARM)=9.307 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=12.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0009 ----------------------- | Etotal =-18868.174 grad(E)=2.399 E(BOND)=528.827 E(ANGL)=152.785 | | E(DIHE)=452.648 E(IMPR)=22.093 E(VDW )=1297.045 E(ELEC)=-21349.135 | | E(HARM)=13.114 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=11.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0003 ----------------------- | Etotal =-18871.289 grad(E)=1.445 E(BOND)=522.857 E(ANGL)=150.375 | | E(DIHE)=452.411 E(IMPR)=20.371 E(VDW )=1298.842 E(ELEC)=-21341.900 | | E(HARM)=11.633 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=11.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-18882.033 grad(E)=1.098 E(BOND)=519.987 E(ANGL)=151.495 | | E(DIHE)=452.576 E(IMPR)=22.275 E(VDW )=1297.561 E(ELEC)=-21353.010 | | E(HARM)=13.653 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=11.449 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-18883.326 grad(E)=1.458 E(BOND)=520.756 E(ANGL)=152.978 | | E(DIHE)=452.672 E(IMPR)=23.267 E(VDW )=1297.073 E(ELEC)=-21358.390 | | E(HARM)=14.761 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=11.255 | | 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= 16 ------ stepsize= 0.0008 ----------------------- | Etotal =-18890.307 grad(E)=1.933 E(BOND)=520.192 E(ANGL)=155.308 | | E(DIHE)=452.853 E(IMPR)=26.062 E(VDW )=1297.188 E(ELEC)=-21374.717 | | E(HARM)=18.521 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=10.812 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-18891.800 grad(E)=1.289 E(BOND)=517.954 E(ANGL)=153.907 | | E(DIHE)=452.788 E(IMPR)=25.189 E(VDW )=1297.061 E(ELEC)=-21369.886 | | E(HARM)=17.311 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=10.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-18900.749 grad(E)=0.966 E(BOND)=515.585 E(ANGL)=154.069 | | E(DIHE)=452.946 E(IMPR)=26.414 E(VDW )=1297.240 E(ELEC)=-21380.096 | | E(HARM)=19.543 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=10.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-18902.092 grad(E)=1.311 E(BOND)=516.513 E(ANGL)=155.015 | | E(DIHE)=453.047 E(IMPR)=27.168 E(VDW )=1297.470 E(ELEC)=-21385.857 | | E(HARM)=20.944 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=10.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0009 ----------------------- | Etotal =-18907.621 grad(E)=1.943 E(BOND)=519.864 E(ANGL)=158.095 | | E(DIHE)=453.304 E(IMPR)=28.934 E(VDW )=1296.117 E(ELEC)=-21402.120 | | E(HARM)=25.179 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=10.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0003 ----------------------- | Etotal =-18909.086 grad(E)=1.273 E(BOND)=516.584 E(ANGL)=156.534 | | E(DIHE)=453.212 E(IMPR)=28.338 E(VDW )=1296.465 E(ELEC)=-21396.987 | | E(HARM)=23.748 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=10.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-18917.731 grad(E)=0.959 E(BOND)=514.373 E(ANGL)=157.723 | | E(DIHE)=453.470 E(IMPR)=29.069 E(VDW )=1294.079 E(ELEC)=-21405.944 | | E(HARM)=26.539 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=10.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18918.553 grad(E)=1.237 E(BOND)=514.939 E(ANGL)=158.911 | | E(DIHE)=453.588 E(IMPR)=29.424 E(VDW )=1293.190 E(ELEC)=-21409.677 | | E(HARM)=27.823 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=10.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-18924.882 grad(E)=1.614 E(BOND)=516.670 E(ANGL)=161.025 | | E(DIHE)=454.104 E(IMPR)=30.065 E(VDW )=1288.930 E(ELEC)=-21419.572 | | E(HARM)=31.732 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=10.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-18925.452 grad(E)=1.232 E(BOND)=515.027 E(ANGL)=160.158 | | E(DIHE)=453.981 E(IMPR)=29.897 E(VDW )=1289.820 E(ELEC)=-21417.366 | | E(HARM)=30.797 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=10.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-18932.033 grad(E)=1.119 E(BOND)=515.473 E(ANGL)=161.835 | | E(DIHE)=454.349 E(IMPR)=30.688 E(VDW )=1285.920 E(ELEC)=-21426.752 | | E(HARM)=34.116 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=10.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-18932.041 grad(E)=1.081 E(BOND)=515.321 E(ANGL)=161.729 | | E(DIHE)=454.336 E(IMPR)=30.657 E(VDW )=1286.044 E(ELEC)=-21426.434 | | E(HARM)=33.995 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=10.385 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-18937.040 grad(E)=0.957 E(BOND)=513.857 E(ANGL)=163.984 | | E(DIHE)=454.681 E(IMPR)=31.237 E(VDW )=1283.835 E(ELEC)=-21433.590 | | E(HARM)=36.617 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=10.450 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-18937.040 grad(E)=0.957 E(BOND)=513.856 E(ANGL)=163.983 | | E(DIHE)=454.681 E(IMPR)=31.237 E(VDW )=1283.836 E(ELEC)=-21433.590 | | E(HARM)=36.617 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=10.450 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-18941.130 grad(E)=0.922 E(BOND)=513.481 E(ANGL)=165.295 | | E(DIHE)=455.102 E(IMPR)=31.556 E(VDW )=1282.174 E(ELEC)=-21439.322 | | E(HARM)=38.505 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=10.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-18941.134 grad(E)=0.949 E(BOND)=513.553 E(ANGL)=165.364 | | E(DIHE)=455.116 E(IMPR)=31.568 E(VDW )=1282.123 E(ELEC)=-21439.507 | | E(HARM)=38.570 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=10.261 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-18945.188 grad(E)=0.847 E(BOND)=513.082 E(ANGL)=165.940 | | E(DIHE)=455.477 E(IMPR)=31.940 E(VDW )=1280.835 E(ELEC)=-21445.386 | | E(HARM)=40.388 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=10.190 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-18945.188 grad(E)=0.844 E(BOND)=513.074 E(ANGL)=165.934 | | E(DIHE)=455.476 E(IMPR)=31.939 E(VDW )=1280.840 E(ELEC)=-21445.362 | | E(HARM)=40.381 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=10.190 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-18948.887 grad(E)=0.790 E(BOND)=512.572 E(ANGL)=166.201 | | E(DIHE)=455.698 E(IMPR)=32.373 E(VDW )=1280.320 E(ELEC)=-21450.064 | | E(HARM)=41.779 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=9.989 | | 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= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-18948.986 grad(E)=0.927 E(BOND)=512.880 E(ANGL)=166.376 | | E(DIHE)=455.743 E(IMPR)=32.465 E(VDW )=1280.237 E(ELEC)=-21450.970 | | E(HARM)=42.066 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=9.955 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-18952.591 grad(E)=0.814 E(BOND)=513.315 E(ANGL)=166.824 | | E(DIHE)=455.921 E(IMPR)=33.241 E(VDW )=1279.396 E(ELEC)=-21457.510 | | E(HARM)=43.719 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=9.799 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-18952.604 grad(E)=0.766 E(BOND)=513.168 E(ANGL)=166.750 | | E(DIHE)=455.910 E(IMPR)=33.194 E(VDW )=1279.437 E(ELEC)=-21457.143 | | E(HARM)=43.620 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=9.807 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-18955.619 grad(E)=0.672 E(BOND)=512.845 E(ANGL)=165.972 | | E(DIHE)=456.047 E(IMPR)=33.604 E(VDW )=1279.457 E(ELEC)=-21460.359 | | E(HARM)=44.555 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=9.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18955.791 grad(E)=0.844 E(BOND)=513.200 E(ANGL)=165.898 | | E(DIHE)=456.091 E(IMPR)=33.739 E(VDW )=1279.485 E(ELEC)=-21461.334 | | E(HARM)=44.859 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=9.866 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-18958.817 grad(E)=0.746 E(BOND)=513.305 E(ANGL)=165.925 | | E(DIHE)=456.300 E(IMPR)=34.450 E(VDW )=1279.660 E(ELEC)=-21466.377 | | E(HARM)=46.087 E(CDIH)=1.959 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14031 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19004.904 grad(E)=0.805 E(BOND)=513.305 E(ANGL)=165.925 | | E(DIHE)=456.300 E(IMPR)=34.450 E(VDW )=1279.660 E(ELEC)=-21466.377 | | E(HARM)=0.000 E(CDIH)=1.959 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= 2 ------ stepsize= 0.0011 ----------------------- | Etotal =-19001.728 grad(E)=2.258 E(BOND)=516.585 E(ANGL)=168.458 | | E(DIHE)=456.422 E(IMPR)=35.285 E(VDW )=1278.090 E(ELEC)=-21470.009 | | E(HARM)=0.081 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=10.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-19006.831 grad(E)=0.692 E(BOND)=512.189 E(ANGL)=166.482 | | E(DIHE)=456.342 E(IMPR)=34.762 E(VDW )=1279.044 E(ELEC)=-21467.762 | | E(HARM)=0.012 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=9.949 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-19008.866 grad(E)=0.474 E(BOND)=511.538 E(ANGL)=167.346 | | E(DIHE)=456.438 E(IMPR)=35.312 E(VDW )=1278.555 E(ELEC)=-21470.009 | | E(HARM)=0.045 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=9.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-19009.355 grad(E)=0.646 E(BOND)=511.653 E(ANGL)=168.315 | | E(DIHE)=456.517 E(IMPR)=35.758 E(VDW )=1278.189 E(ELEC)=-21471.783 | | E(HARM)=0.093 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=9.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-19011.977 grad(E)=0.664 E(BOND)=511.128 E(ANGL)=170.498 | | E(DIHE)=456.741 E(IMPR)=36.963 E(VDW )=1277.035 E(ELEC)=-21476.382 | | E(HARM)=0.251 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=9.942 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-19012.082 grad(E)=0.805 E(BOND)=511.287 E(ANGL)=171.165 | | E(DIHE)=456.797 E(IMPR)=37.264 E(VDW )=1276.772 E(ELEC)=-21477.498 | | E(HARM)=0.305 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=9.960 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-19015.009 grad(E)=0.665 E(BOND)=510.994 E(ANGL)=174.386 | | E(DIHE)=457.130 E(IMPR)=38.981 E(VDW )=1274.715 E(ELEC)=-21483.772 | | E(HARM)=0.692 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=9.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-19015.024 grad(E)=0.714 E(BOND)=511.097 E(ANGL)=174.691 | | E(DIHE)=457.157 E(IMPR)=39.121 E(VDW )=1274.561 E(ELEC)=-21484.268 | | E(HARM)=0.732 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=9.994 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-19017.768 grad(E)=0.606 E(BOND)=511.368 E(ANGL)=177.019 | | E(DIHE)=457.307 E(IMPR)=40.725 E(VDW )=1272.998 E(ELEC)=-21490.084 | | E(HARM)=1.238 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=9.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-19017.869 grad(E)=0.728 E(BOND)=511.749 E(ANGL)=177.679 | | E(DIHE)=457.344 E(IMPR)=41.109 E(VDW )=1272.653 E(ELEC)=-21491.442 | | E(HARM)=1.382 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=9.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-19020.112 grad(E)=0.823 E(BOND)=512.912 E(ANGL)=180.423 | | E(DIHE)=457.649 E(IMPR)=43.087 E(VDW )=1270.992 E(ELEC)=-21499.146 | | E(HARM)=2.322 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=9.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-19020.223 grad(E)=0.663 E(BOND)=512.407 E(ANGL)=179.837 | | E(DIHE)=457.593 E(IMPR)=42.728 E(VDW )=1271.271 E(ELEC)=-21497.775 | | E(HARM)=2.132 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=9.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-19022.586 grad(E)=0.564 E(BOND)=512.559 E(ANGL)=181.207 | | E(DIHE)=457.822 E(IMPR)=43.845 E(VDW )=1270.834 E(ELEC)=-21503.164 | | E(HARM)=2.884 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=9.688 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-19022.703 grad(E)=0.696 E(BOND)=512.940 E(ANGL)=181.711 | | E(DIHE)=457.887 E(IMPR)=44.161 E(VDW )=1270.729 E(ELEC)=-21504.661 | | E(HARM)=3.120 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=9.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-19025.247 grad(E)=0.680 E(BOND)=512.887 E(ANGL)=183.084 | | E(DIHE)=458.214 E(IMPR)=45.264 E(VDW )=1270.659 E(ELEC)=-21510.950 | | E(HARM)=4.312 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=9.400 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-19025.251 grad(E)=0.704 E(BOND)=512.935 E(ANGL)=183.156 | | E(DIHE)=458.226 E(IMPR)=45.307 E(VDW )=1270.659 E(ELEC)=-21511.189 | | E(HARM)=4.362 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=9.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-19027.536 grad(E)=0.840 E(BOND)=512.520 E(ANGL)=184.263 | | E(DIHE)=458.531 E(IMPR)=46.376 E(VDW )=1271.070 E(ELEC)=-21517.709 | | E(HARM)=5.800 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=9.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-19027.563 grad(E)=0.756 E(BOND)=512.400 E(ANGL)=184.105 | | E(DIHE)=458.500 E(IMPR)=46.268 E(VDW )=1271.024 E(ELEC)=-21517.063 | | E(HARM)=5.645 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=9.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-19030.441 grad(E)=0.604 E(BOND)=511.637 E(ANGL)=184.970 | | E(DIHE)=458.757 E(IMPR)=46.905 E(VDW )=1271.111 E(ELEC)=-21522.187 | | E(HARM)=7.070 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=9.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-19030.616 grad(E)=0.755 E(BOND)=511.827 E(ANGL)=185.398 | | E(DIHE)=458.841 E(IMPR)=47.117 E(VDW )=1271.159 E(ELEC)=-21523.807 | | E(HARM)=7.568 E(CDIH)=2.093 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= 22 ------ stepsize= 0.0008 ----------------------- | Etotal =-19033.532 grad(E)=0.870 E(BOND)=511.694 E(ANGL)=185.644 | | E(DIHE)=459.180 E(IMPR)=47.685 E(VDW )=1270.854 E(ELEC)=-21529.527 | | E(HARM)=9.746 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=9.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-19033.537 grad(E)=0.838 E(BOND)=511.628 E(ANGL)=185.614 | | E(DIHE)=459.167 E(IMPR)=47.663 E(VDW )=1270.862 E(ELEC)=-21529.317 | | E(HARM)=9.659 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=9.151 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-19036.655 grad(E)=0.658 E(BOND)=511.964 E(ANGL)=185.750 | | E(DIHE)=459.577 E(IMPR)=48.107 E(VDW )=1270.389 E(ELEC)=-21535.525 | | E(HARM)=11.987 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=9.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-19036.666 grad(E)=0.697 E(BOND)=512.098 E(ANGL)=185.803 | | E(DIHE)=459.604 E(IMPR)=48.139 E(VDW )=1270.364 E(ELEC)=-21535.927 | | E(HARM)=12.150 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=9.270 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-19038.353 grad(E)=0.748 E(BOND)=512.926 E(ANGL)=186.171 | | E(DIHE)=459.965 E(IMPR)=48.310 E(VDW )=1269.447 E(ELEC)=-21540.251 | | E(HARM)=13.947 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=9.357 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-19038.433 grad(E)=0.615 E(BOND)=512.549 E(ANGL)=186.037 | | E(DIHE)=459.900 E(IMPR)=48.276 E(VDW )=1269.600 E(ELEC)=-21539.491 | | E(HARM)=13.617 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=9.340 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-19039.988 grad(E)=0.465 E(BOND)=512.286 E(ANGL)=186.185 | | E(DIHE)=460.043 E(IMPR)=48.440 E(VDW )=1269.023 E(ELEC)=-21542.032 | | E(HARM)=14.693 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=9.465 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-19040.024 grad(E)=0.530 E(BOND)=512.360 E(ANGL)=186.267 | | E(DIHE)=460.069 E(IMPR)=48.472 E(VDW )=1268.927 E(ELEC)=-21542.480 | | E(HARM)=14.891 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=9.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-19041.117 grad(E)=0.539 E(BOND)=512.305 E(ANGL)=187.367 | | E(DIHE)=460.219 E(IMPR)=48.506 E(VDW )=1268.161 E(ELEC)=-21544.711 | | E(HARM)=15.738 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=9.552 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-19041.125 grad(E)=0.494 E(BOND)=512.244 E(ANGL)=187.259 | | E(DIHE)=460.207 E(IMPR)=48.502 E(VDW )=1268.221 E(ELEC)=-21544.530 | | E(HARM)=15.667 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=9.546 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-19042.277 grad(E)=0.402 E(BOND)=511.320 E(ANGL)=188.496 | | E(DIHE)=460.350 E(IMPR)=48.489 E(VDW )=1267.486 E(ELEC)=-21545.884 | | E(HARM)=16.225 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=9.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-19042.338 grad(E)=0.492 E(BOND)=511.208 E(ANGL)=188.920 | | E(DIHE)=460.392 E(IMPR)=48.490 E(VDW )=1267.283 E(ELEC)=-21546.274 | | E(HARM)=16.394 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=9.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-19043.147 grad(E)=0.615 E(BOND)=510.331 E(ANGL)=189.777 | | E(DIHE)=460.526 E(IMPR)=48.582 E(VDW )=1266.840 E(ELEC)=-21547.570 | | E(HARM)=16.938 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=9.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-19043.234 grad(E)=0.463 E(BOND)=510.352 E(ANGL)=189.521 | | E(DIHE)=460.493 E(IMPR)=48.556 E(VDW )=1266.939 E(ELEC)=-21547.260 | | E(HARM)=16.802 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=9.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19044.258 grad(E)=0.380 E(BOND)=510.636 E(ANGL)=189.183 | | E(DIHE)=460.616 E(IMPR)=48.645 E(VDW )=1266.637 E(ELEC)=-21548.486 | | E(HARM)=17.060 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=9.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-19044.338 grad(E)=0.484 E(BOND)=510.909 E(ANGL)=189.127 | | E(DIHE)=460.662 E(IMPR)=48.683 E(VDW )=1266.536 E(ELEC)=-21548.938 | | E(HARM)=17.163 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=9.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-19045.071 grad(E)=0.562 E(BOND)=511.969 E(ANGL)=188.132 | | E(DIHE)=460.842 E(IMPR)=49.051 E(VDW )=1266.293 E(ELEC)=-21550.773 | | E(HARM)=17.442 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=9.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-19045.162 grad(E)=0.411 E(BOND)=511.534 E(ANGL)=188.328 | | E(DIHE)=460.796 E(IMPR)=48.955 E(VDW )=1266.347 E(ELEC)=-21550.314 | | E(HARM)=17.365 E(CDIH)=1.949 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-19045.905 grad(E)=0.341 E(BOND)=512.164 E(ANGL)=187.281 | | E(DIHE)=460.901 E(IMPR)=49.198 E(VDW )=1266.367 E(ELEC)=-21550.969 | | E(HARM)=17.434 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=9.888 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4677 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4677 atoms have been selected out of 4677 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74794 -17.34693 -21.46432 velocity [A/ps] : 0.01235 0.01656 0.01517 ang. mom. [amu A/ps] : -44845.63707 -33614.04071 16193.80910 kin. ener. [Kcal/mol] : 0.18351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74794 -17.34693 -21.46432 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17644.681 E(kin)=1418.658 temperature=101.761 | | Etotal =-19063.338 grad(E)=0.392 E(BOND)=512.164 E(ANGL)=187.281 | | E(DIHE)=460.901 E(IMPR)=49.198 E(VDW )=1266.367 E(ELEC)=-21550.969 | | E(HARM)=0.000 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=9.888 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16032.410 E(kin)=1168.063 temperature=83.785 | | Etotal =-17200.472 grad(E)=16.650 E(BOND)=1012.286 E(ANGL)=561.769 | | E(DIHE)=473.375 E(IMPR)=76.471 E(VDW )=1287.213 E(ELEC)=-20973.593 | | E(HARM)=343.149 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=14.902 | | 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)=-16703.886 E(kin)=1130.871 temperature=81.118 | | Etotal =-17834.756 grad(E)=13.216 E(BOND)=794.946 E(ANGL)=440.249 | | E(DIHE)=467.506 E(IMPR)=63.235 E(VDW )=1317.872 E(ELEC)=-21220.986 | | E(HARM)=283.491 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=14.030 | | 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)=517.627 E(kin)=142.368 temperature=10.212 | | Etotal =450.706 grad(E)=2.535 E(BOND)=82.929 E(ANGL)=87.202 | | E(DIHE)=4.011 E(IMPR)=7.589 E(VDW )=36.291 E(ELEC)=227.259 | | E(HARM)=114.741 E(CDIH)=2.069 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 642366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16286.788 E(kin)=1412.365 temperature=101.309 | | Etotal =-17699.153 grad(E)=15.538 E(BOND)=779.603 E(ANGL)=529.296 | | E(DIHE)=482.208 E(IMPR)=74.241 E(VDW )=1343.010 E(ELEC)=-21237.622 | | E(HARM)=313.325 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=10.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16107.748 E(kin)=1445.491 temperature=103.685 | | Etotal =-17553.239 grad(E)=14.994 E(BOND)=852.276 E(ANGL)=507.225 | | E(DIHE)=480.909 E(IMPR)=77.504 E(VDW )=1299.568 E(ELEC)=-21123.402 | | E(HARM)=335.258 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=12.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.885 E(kin)=114.982 temperature=8.248 | | Etotal =167.194 grad(E)=1.739 E(BOND)=78.676 E(ANGL)=61.787 | | E(DIHE)=3.268 E(IMPR)=2.987 E(VDW )=22.680 E(ELEC)=89.466 | | E(HARM)=19.649 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=1.511 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16405.817 E(kin)=1288.181 temperature=92.401 | | Etotal =-17693.998 grad(E)=14.105 E(BOND)=823.611 E(ANGL)=473.737 | | E(DIHE)=474.208 E(IMPR)=70.369 E(VDW )=1308.720 E(ELEC)=-21172.194 | | E(HARM)=309.374 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=13.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=478.851 E(kin)=203.694 temperature=14.611 | | Etotal =367.910 grad(E)=2.349 E(BOND)=85.763 E(ANGL)=82.658 | | E(DIHE)=7.635 E(IMPR)=9.174 E(VDW )=31.615 E(ELEC)=179.461 | | E(HARM)=86.289 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=1.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16185.421 E(kin)=1416.382 temperature=101.597 | | Etotal =-17601.803 grad(E)=14.314 E(BOND)=825.722 E(ANGL)=490.003 | | E(DIHE)=481.411 E(IMPR)=76.293 E(VDW )=1313.302 E(ELEC)=-21139.215 | | E(HARM)=332.843 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=11.828 | | 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)=-16236.459 E(kin)=1377.513 temperature=98.809 | | Etotal =-17613.972 grad(E)=14.629 E(BOND)=845.084 E(ANGL)=492.079 | | E(DIHE)=484.582 E(IMPR)=71.067 E(VDW )=1331.959 E(ELEC)=-21180.419 | | E(HARM)=323.200 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=13.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.290 E(kin)=83.287 temperature=5.974 | | Etotal =86.196 grad(E)=1.345 E(BOND)=62.204 E(ANGL)=38.929 | | E(DIHE)=1.739 E(IMPR)=2.155 E(VDW )=5.810 E(ELEC)=25.554 | | E(HARM)=9.897 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=1.517 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16349.364 E(kin)=1317.958 temperature=94.537 | | Etotal =-17667.322 grad(E)=14.280 E(BOND)=830.768 E(ANGL)=479.851 | | E(DIHE)=477.666 E(IMPR)=70.602 E(VDW )=1316.466 E(ELEC)=-21174.935 | | E(HARM)=313.983 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=13.184 | | 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 150 steps ----------------------- | E(kin)+E(total)=399.598 E(kin)=178.175 temperature=12.781 | | Etotal =306.819 grad(E)=2.084 E(BOND)=79.346 E(ANGL)=71.658 | | E(DIHE)=7.987 E(IMPR)=7.600 E(VDW )=28.242 E(ELEC)=147.321 | | E(HARM)=70.986 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=1.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16277.583 E(kin)=1391.559 temperature=99.817 | | Etotal =-17669.142 grad(E)=14.426 E(BOND)=823.619 E(ANGL)=478.983 | | E(DIHE)=475.864 E(IMPR)=69.558 E(VDW )=1280.688 E(ELEC)=-21137.182 | | E(HARM)=318.873 E(CDIH)=7.041 E(NCS )=0.000 E(NOE )=13.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16227.303 E(kin)=1410.376 temperature=101.167 | | Etotal =-17637.679 grad(E)=14.633 E(BOND)=830.731 E(ANGL)=491.841 | | E(DIHE)=479.025 E(IMPR)=78.167 E(VDW )=1302.995 E(ELEC)=-21164.626 | | E(HARM)=327.383 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=12.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.884 E(kin)=54.673 temperature=3.922 | | Etotal =58.076 grad(E)=0.673 E(BOND)=49.962 E(ANGL)=21.521 | | E(DIHE)=1.612 E(IMPR)=4.340 E(VDW )=9.531 E(ELEC)=30.498 | | E(HARM)=4.876 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=0.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16318.849 E(kin)=1341.063 temperature=96.195 | | Etotal =-17659.912 grad(E)=14.368 E(BOND)=830.759 E(ANGL)=482.848 | | E(DIHE)=478.006 E(IMPR)=72.493 E(VDW )=1313.099 E(ELEC)=-21172.358 | | E(HARM)=317.333 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=12.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=350.352 E(kin)=161.736 temperature=11.601 | | Etotal =267.603 grad(E)=1.842 E(BOND)=73.115 E(ANGL)=63.197 | | E(DIHE)=6.988 E(IMPR)=7.666 E(VDW )=25.592 E(ELEC)=128.569 | | E(HARM)=61.797 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=1.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74822 -17.34671 -21.46474 velocity [A/ps] : 0.00515 -0.00659 0.00799 ang. mom. [amu A/ps] : 76721.50200 -21841.65865 87952.97216 kin. ener. [Kcal/mol] : 0.03739 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: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74822 -17.34671 -21.46474 velocity [A/ps] : 0.01470 0.01315 -0.00517 ang. mom. [amu A/ps] : 36515.48433 -24594.14801 -12473.30473 kin. ener. [Kcal/mol] : 0.11620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74822 -17.34671 -21.46474 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15149.241 E(kin)=2838.774 temperature=203.626 | | Etotal =-17988.015 grad(E)=14.072 E(BOND)=823.619 E(ANGL)=478.983 | | E(DIHE)=475.864 E(IMPR)=69.558 E(VDW )=1280.688 E(ELEC)=-21137.182 | | E(HARM)=0.000 E(CDIH)=7.041 E(NCS )=0.000 E(NOE )=13.415 | | 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 642443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13144.433 E(kin)=2584.465 temperature=185.384 | | Etotal =-15728.898 grad(E)=22.442 E(BOND)=1396.135 E(ANGL)=861.728 | | E(DIHE)=489.625 E(IMPR)=99.275 E(VDW )=1287.977 E(ELEC)=-20533.687 | | E(HARM)=646.190 E(CDIH)=7.396 E(NCS )=0.000 E(NOE )=16.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13971.089 E(kin)=2456.016 temperature=176.170 | | Etotal =-16427.105 grad(E)=19.962 E(BOND)=1173.238 E(ANGL)=745.136 | | E(DIHE)=482.367 E(IMPR)=83.637 E(VDW )=1337.800 E(ELEC)=-20825.338 | | E(HARM)=551.405 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=19.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=658.500 E(kin)=170.574 temperature=12.235 | | Etotal =567.319 grad(E)=1.615 E(BOND)=101.608 E(ANGL)=85.632 | | E(DIHE)=5.176 E(IMPR)=8.916 E(VDW )=46.377 E(ELEC)=230.262 | | E(HARM)=215.024 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=1.530 | | 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 642442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13310.976 E(kin)=2848.354 temperature=204.313 | | Etotal =-16159.330 grad(E)=21.799 E(BOND)=1246.047 E(ANGL)=836.485 | | E(DIHE)=490.315 E(IMPR)=86.579 E(VDW )=1367.909 E(ELEC)=-20824.174 | | E(HARM)=612.556 E(CDIH)=8.835 E(NCS )=0.000 E(NOE )=16.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13154.458 E(kin)=2823.699 temperature=202.544 | | Etotal =-15978.157 grad(E)=21.607 E(BOND)=1271.911 E(ANGL)=838.556 | | E(DIHE)=494.436 E(IMPR)=94.675 E(VDW )=1297.222 E(ELEC)=-20638.527 | | E(HARM)=641.829 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=14.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.555 E(kin)=94.614 temperature=6.787 | | Etotal =136.971 grad(E)=0.873 E(BOND)=71.612 E(ANGL)=43.612 | | E(DIHE)=5.099 E(IMPR)=4.623 E(VDW )=32.321 E(ELEC)=99.540 | | E(HARM)=16.775 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=1.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13562.773 E(kin)=2639.857 temperature=189.357 | | Etotal =-16202.631 grad(E)=20.784 E(BOND)=1222.575 E(ANGL)=791.846 | | E(DIHE)=488.401 E(IMPR)=89.156 E(VDW )=1317.511 E(ELEC)=-20731.933 | | E(HARM)=596.617 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=16.823 | | 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)=621.979 E(kin)=229.829 temperature=16.486 | | Etotal =469.781 grad(E)=1.537 E(BOND)=100.798 E(ANGL)=82.458 | | E(DIHE)=7.925 E(IMPR)=8.994 E(VDW )=44.826 E(ELEC)=200.472 | | E(HARM)=159.067 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=2.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13276.698 E(kin)=2716.899 temperature=194.884 | | Etotal =-15993.597 grad(E)=21.718 E(BOND)=1280.842 E(ANGL)=823.849 | | E(DIHE)=495.438 E(IMPR)=89.921 E(VDW )=1343.827 E(ELEC)=-20687.509 | | E(HARM)=631.444 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=20.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13338.322 E(kin)=2778.536 temperature=199.305 | | Etotal =-16116.858 grad(E)=21.235 E(BOND)=1261.582 E(ANGL)=807.665 | | E(DIHE)=494.720 E(IMPR)=85.952 E(VDW )=1345.536 E(ELEC)=-20756.369 | | E(HARM)=621.256 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=16.394 | | 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)=24.683 E(kin)=70.462 temperature=5.054 | | Etotal =76.792 grad(E)=0.706 E(BOND)=62.171 E(ANGL)=30.957 | | E(DIHE)=3.060 E(IMPR)=2.875 E(VDW )=17.567 E(ELEC)=44.992 | | E(HARM)=8.393 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=3.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13487.956 E(kin)=2686.084 temperature=192.673 | | Etotal =-16174.040 grad(E)=20.935 E(BOND)=1235.577 E(ANGL)=797.119 | | E(DIHE)=490.508 E(IMPR)=88.088 E(VDW )=1326.853 E(ELEC)=-20740.078 | | E(HARM)=604.830 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=16.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=518.945 E(kin)=202.837 temperature=14.550 | | Etotal =388.240 grad(E)=1.336 E(BOND)=91.652 E(ANGL)=70.056 | | E(DIHE)=7.340 E(IMPR)=7.679 E(VDW )=40.212 E(ELEC)=166.133 | | E(HARM)=130.486 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=3.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13394.314 E(kin)=2968.483 temperature=212.930 | | Etotal =-16362.797 grad(E)=20.049 E(BOND)=1140.859 E(ANGL)=753.079 | | E(DIHE)=489.370 E(IMPR)=80.997 E(VDW )=1358.811 E(ELEC)=-20806.165 | | E(HARM)=592.933 E(CDIH)=8.385 E(NCS )=0.000 E(NOE )=18.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13281.386 E(kin)=2813.985 temperature=201.848 | | Etotal =-16095.371 grad(E)=21.310 E(BOND)=1254.854 E(ANGL)=816.112 | | E(DIHE)=492.631 E(IMPR)=90.392 E(VDW )=1355.597 E(ELEC)=-20753.997 | | E(HARM)=625.070 E(CDIH)=6.753 E(NCS )=0.000 E(NOE )=17.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.813 E(kin)=61.657 temperature=4.423 | | Etotal =87.972 grad(E)=0.544 E(BOND)=66.212 E(ANGL)=24.937 | | E(DIHE)=2.136 E(IMPR)=3.449 E(VDW )=27.372 E(ELEC)=86.449 | | E(HARM)=9.403 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=2.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13436.314 E(kin)=2718.059 temperature=194.967 | | Etotal =-16154.373 grad(E)=21.029 E(BOND)=1240.396 E(ANGL)=801.867 | | E(DIHE)=491.038 E(IMPR)=88.664 E(VDW )=1334.039 E(ELEC)=-20743.558 | | E(HARM)=609.890 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=16.814 | | 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 200 steps ----------------------- | E(kin)+E(total)=458.667 E(kin)=186.748 temperature=13.395 | | Etotal =340.797 grad(E)=1.200 E(BOND)=86.405 E(ANGL)=62.482 | | E(DIHE)=6.511 E(IMPR)=6.942 E(VDW )=39.433 E(ELEC)=150.349 | | E(HARM)=113.441 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=2.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74711 -17.34447 -21.46803 velocity [A/ps] : -0.00265 -0.00221 -0.01065 ang. mom. [amu A/ps] : 70320.83130 34303.81961 103099.78416 kin. ener. [Kcal/mol] : 0.03502 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: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74711 -17.34447 -21.46803 velocity [A/ps] : -0.03607 -0.01870 0.00144 ang. mom. [amu A/ps] : 24474.01344 11636.20439 23179.25747 kin. ener. [Kcal/mol] : 0.46193 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74711 -17.34447 -21.46803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12809.700 E(kin)=4146.029 temperature=297.395 | | Etotal =-16955.730 grad(E)=19.576 E(BOND)=1140.859 E(ANGL)=753.079 | | E(DIHE)=489.370 E(IMPR)=80.997 E(VDW )=1358.811 E(ELEC)=-20806.165 | | E(HARM)=0.000 E(CDIH)=8.385 E(NCS )=0.000 E(NOE )=18.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10138.098 E(kin)=4014.634 temperature=287.970 | | Etotal =-14152.732 grad(E)=27.590 E(BOND)=1856.729 E(ANGL)=1205.561 | | E(DIHE)=501.279 E(IMPR)=109.931 E(VDW )=1286.278 E(ELEC)=-20123.665 | | E(HARM)=970.973 E(CDIH)=14.032 E(NCS )=0.000 E(NOE )=26.149 | | 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)=-11224.851 E(kin)=3743.475 temperature=268.520 | | Etotal =-14968.326 grad(E)=25.350 E(BOND)=1588.667 E(ANGL)=1068.374 | | E(DIHE)=494.704 E(IMPR)=95.181 E(VDW )=1351.902 E(ELEC)=-20422.044 | | E(HARM)=825.627 E(CDIH)=8.122 E(NCS )=0.000 E(NOE )=21.140 | | 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)=881.425 E(kin)=226.581 temperature=16.253 | | Etotal =752.360 grad(E)=1.761 E(BOND)=132.061 E(ANGL)=122.746 | | E(DIHE)=3.616 E(IMPR)=9.541 E(VDW )=62.438 E(ELEC)=267.670 | | E(HARM)=334.261 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=2.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10357.613 E(kin)=4185.632 temperature=300.236 | | Etotal =-14543.245 grad(E)=27.863 E(BOND)=1720.639 E(ANGL)=1229.358 | | E(DIHE)=498.860 E(IMPR)=113.592 E(VDW )=1370.590 E(ELEC)=-20391.710 | | E(HARM)=887.008 E(CDIH)=9.227 E(NCS )=0.000 E(NOE )=19.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10192.169 E(kin)=4225.125 temperature=303.069 | | Etotal =-14417.294 grad(E)=27.089 E(BOND)=1742.398 E(ANGL)=1180.830 | | E(DIHE)=500.091 E(IMPR)=107.735 E(VDW )=1357.483 E(ELEC)=-20244.730 | | E(HARM)=910.511 E(CDIH)=8.334 E(NCS )=0.000 E(NOE )=20.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.017 E(kin)=103.128 temperature=7.397 | | Etotal =150.561 grad(E)=1.039 E(BOND)=90.200 E(ANGL)=62.704 | | E(DIHE)=1.498 E(IMPR)=3.689 E(VDW )=25.120 E(ELEC)=134.389 | | E(HARM)=17.673 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=2.177 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10708.510 E(kin)=3984.300 temperature=285.794 | | Etotal =-14692.810 grad(E)=26.220 E(BOND)=1665.533 E(ANGL)=1124.602 | | E(DIHE)=497.398 E(IMPR)=101.458 E(VDW )=1354.692 E(ELEC)=-20333.387 | | E(HARM)=868.069 E(CDIH)=8.228 E(NCS )=0.000 E(NOE )=20.596 | | 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)=812.143 E(kin)=298.301 temperature=21.397 | | Etotal =608.495 grad(E)=1.687 E(BOND)=136.735 E(ANGL)=112.520 | | E(DIHE)=3.862 E(IMPR)=9.577 E(VDW )=47.671 E(ELEC)=229.595 | | E(HARM)=240.464 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=2.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10342.003 E(kin)=4134.715 temperature=296.584 | | Etotal =-14476.718 grad(E)=26.991 E(BOND)=1696.164 E(ANGL)=1160.216 | | E(DIHE)=498.652 E(IMPR)=98.442 E(VDW )=1371.713 E(ELEC)=-20235.198 | | E(HARM)=907.702 E(CDIH)=9.386 E(NCS )=0.000 E(NOE )=16.206 | | 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)=-10378.524 E(kin)=4176.816 temperature=299.604 | | Etotal =-14555.340 grad(E)=26.758 E(BOND)=1713.190 E(ANGL)=1147.049 | | E(DIHE)=499.317 E(IMPR)=100.873 E(VDW )=1400.025 E(ELEC)=-20359.928 | | E(HARM)=913.489 E(CDIH)=8.810 E(NCS )=0.000 E(NOE )=21.835 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.872 E(kin)=89.242 temperature=6.401 | | Etotal =92.443 grad(E)=1.039 E(BOND)=84.804 E(ANGL)=60.723 | | E(DIHE)=1.991 E(IMPR)=4.499 E(VDW )=15.116 E(ELEC)=73.437 | | E(HARM)=13.545 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=4.798 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10598.515 E(kin)=4048.472 temperature=290.398 | | Etotal =-14646.987 grad(E)=26.399 E(BOND)=1681.419 E(ANGL)=1132.084 | | E(DIHE)=498.038 E(IMPR)=101.263 E(VDW )=1369.803 E(ELEC)=-20342.234 | | E(HARM)=883.209 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=21.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=681.210 E(kin)=264.978 temperature=19.007 | | Etotal =503.877 grad(E)=1.524 E(BOND)=123.961 E(ANGL)=98.902 | | E(DIHE)=3.476 E(IMPR)=8.245 E(VDW )=45.253 E(ELEC)=192.605 | | E(HARM)=197.657 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=3.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10436.403 E(kin)=4386.009 temperature=314.609 | | Etotal =-14822.412 grad(E)=25.145 E(BOND)=1541.985 E(ANGL)=1064.536 | | E(DIHE)=495.378 E(IMPR)=101.846 E(VDW )=1376.879 E(ELEC)=-20317.545 | | E(HARM)=884.656 E(CDIH)=9.352 E(NCS )=0.000 E(NOE )=20.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10348.699 E(kin)=4204.379 temperature=301.581 | | Etotal =-14553.079 grad(E)=26.725 E(BOND)=1710.214 E(ANGL)=1164.494 | | E(DIHE)=495.813 E(IMPR)=103.488 E(VDW )=1379.012 E(ELEC)=-20344.082 | | E(HARM)=909.117 E(CDIH)=9.024 E(NCS )=0.000 E(NOE )=19.840 | | 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)=31.988 E(kin)=83.800 temperature=6.011 | | Etotal =98.111 grad(E)=0.966 E(BOND)=96.847 E(ANGL)=55.841 | | E(DIHE)=1.062 E(IMPR)=4.111 E(VDW )=8.255 E(ELEC)=75.400 | | E(HARM)=13.921 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=3.508 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10536.061 E(kin)=4087.449 temperature=293.193 | | Etotal =-14623.510 grad(E)=26.481 E(BOND)=1688.618 E(ANGL)=1140.187 | | E(DIHE)=497.481 E(IMPR)=101.819 E(VDW )=1372.105 E(ELEC)=-20342.696 | | E(HARM)=889.686 E(CDIH)=8.572 E(NCS )=0.000 E(NOE )=20.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=599.994 E(kin)=242.844 temperature=17.419 | | Etotal =440.998 grad(E)=1.413 E(BOND)=118.427 E(ANGL)=91.174 | | E(DIHE)=3.205 E(IMPR)=7.492 E(VDW )=39.608 E(ELEC)=171.010 | | E(HARM)=171.684 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=3.552 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74729 -17.34595 -21.46848 velocity [A/ps] : 0.00805 -0.00441 -0.00969 ang. mom. [amu A/ps] : 134214.98556 67604.74422 -58373.81215 kin. ener. [Kcal/mol] : 0.04976 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: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74729 -17.34595 -21.46848 velocity [A/ps] : -0.02910 -0.02830 0.01769 ang. mom. [amu A/ps] : 51589.10929 -97426.29601 70176.56317 kin. ener. [Kcal/mol] : 0.54788 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74729 -17.34595 -21.46848 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10154.237 E(kin)=5552.831 temperature=398.305 | | Etotal =-15707.068 grad(E)=24.560 E(BOND)=1541.985 E(ANGL)=1064.536 | | E(DIHE)=495.378 E(IMPR)=101.846 E(VDW )=1376.879 E(ELEC)=-20317.545 | | E(HARM)=0.000 E(CDIH)=9.352 E(NCS )=0.000 E(NOE )=20.501 | | 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 642227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7121.720 E(kin)=5330.753 temperature=382.376 | | Etotal =-12452.473 grad(E)=31.963 E(BOND)=2275.690 E(ANGL)=1444.966 | | E(DIHE)=518.406 E(IMPR)=133.072 E(VDW )=1234.494 E(ELEC)=-19447.532 | | E(HARM)=1355.339 E(CDIH)=9.198 E(NCS )=0.000 E(NOE )=23.894 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8436.790 E(kin)=5075.430 temperature=364.061 | | Etotal =-13512.220 grad(E)=29.452 E(BOND)=1998.571 E(ANGL)=1350.859 | | E(DIHE)=505.034 E(IMPR)=111.711 E(VDW )=1329.176 E(ELEC)=-19924.717 | | E(HARM)=1083.918 E(CDIH)=9.302 E(NCS )=0.000 E(NOE )=23.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=997.205 E(kin)=220.368 temperature=15.807 | | Etotal =889.955 grad(E)=1.591 E(BOND)=145.881 E(ANGL)=122.531 | | E(DIHE)=6.219 E(IMPR)=9.851 E(VDW )=94.835 E(ELEC)=318.192 | | E(HARM)=446.909 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=2.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7395.462 E(kin)=5634.825 temperature=404.187 | | Etotal =-13030.287 grad(E)=31.595 E(BOND)=2172.151 E(ANGL)=1450.569 | | E(DIHE)=516.741 E(IMPR)=129.574 E(VDW )=1405.972 E(ELEC)=-19936.137 | | E(HARM)=1198.003 E(CDIH)=13.287 E(NCS )=0.000 E(NOE )=19.553 | | 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)=-7188.936 E(kin)=5630.718 temperature=403.892 | | Etotal =-12819.654 grad(E)=31.193 E(BOND)=2183.890 E(ANGL)=1470.140 | | E(DIHE)=517.629 E(IMPR)=130.880 E(VDW )=1323.242 E(ELEC)=-19714.464 | | E(HARM)=1232.171 E(CDIH)=12.297 E(NCS )=0.000 E(NOE )=24.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.829 E(kin)=104.963 temperature=7.529 | | Etotal =176.989 grad(E)=0.764 E(BOND)=101.245 E(ANGL)=63.964 | | E(DIHE)=1.802 E(IMPR)=6.156 E(VDW )=48.159 E(ELEC)=137.958 | | E(HARM)=36.852 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=4.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7812.863 E(kin)=5353.074 temperature=383.977 | | Etotal =-13165.937 grad(E)=30.322 E(BOND)=2091.231 E(ANGL)=1410.500 | | E(DIHE)=511.332 E(IMPR)=121.296 E(VDW )=1326.209 E(ELEC)=-19819.591 | | E(HARM)=1158.045 E(CDIH)=10.799 E(NCS )=0.000 E(NOE )=24.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=945.666 E(kin)=326.919 temperature=23.450 | | Etotal =729.098 grad(E)=1.522 E(BOND)=156.050 E(ANGL)=114.497 | | E(DIHE)=7.786 E(IMPR)=12.623 E(VDW )=75.268 E(ELEC)=266.816 | | E(HARM)=325.634 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=3.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7348.401 E(kin)=5525.731 temperature=396.362 | | Etotal =-12874.132 grad(E)=31.292 E(BOND)=2175.674 E(ANGL)=1439.203 | | E(DIHE)=508.555 E(IMPR)=123.585 E(VDW )=1459.194 E(ELEC)=-19832.195 | | E(HARM)=1205.073 E(CDIH)=20.106 E(NCS )=0.000 E(NOE )=26.673 | | 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)=-7416.886 E(kin)=5564.348 temperature=399.132 | | Etotal =-12981.234 grad(E)=30.917 E(BOND)=2157.711 E(ANGL)=1451.611 | | E(DIHE)=511.791 E(IMPR)=119.932 E(VDW )=1422.424 E(ELEC)=-19880.254 | | E(HARM)=1199.998 E(CDIH)=11.693 E(NCS )=0.000 E(NOE )=23.860 | | 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)=46.994 E(kin)=85.261 temperature=6.116 | | Etotal =98.668 grad(E)=0.633 E(BOND)=81.495 E(ANGL)=41.731 | | E(DIHE)=2.128 E(IMPR)=6.438 E(VDW )=36.042 E(ELEC)=78.521 | | E(HARM)=13.291 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=4.414 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7680.871 E(kin)=5423.499 temperature=389.028 | | Etotal =-13104.370 grad(E)=30.521 E(BOND)=2113.391 E(ANGL)=1424.203 | | E(DIHE)=511.485 E(IMPR)=120.841 E(VDW )=1358.280 E(ELEC)=-19839.812 | | E(HARM)=1172.029 E(CDIH)=11.097 E(NCS )=0.000 E(NOE )=24.115 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=794.840 E(kin)=289.125 temperature=20.739 | | Etotal =604.331 grad(E)=1.325 E(BOND)=139.393 E(ANGL)=98.467 | | E(DIHE)=6.478 E(IMPR)=10.975 E(VDW )=79.165 E(ELEC)=224.351 | | E(HARM)=266.724 E(CDIH)=3.786 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 | ------------------------------------------------------------------------------- NBONDS: found 642770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7405.609 E(kin)=5798.390 temperature=415.919 | | Etotal =-13203.999 grad(E)=30.204 E(BOND)=2032.433 E(ANGL)=1371.900 | | E(DIHE)=507.823 E(IMPR)=120.856 E(VDW )=1360.696 E(ELEC)=-19784.593 | | E(HARM)=1147.236 E(CDIH)=12.694 E(NCS )=0.000 E(NOE )=26.955 | | 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)=-7325.840 E(kin)=5592.644 temperature=401.161 | | Etotal =-12918.485 grad(E)=31.033 E(BOND)=2153.928 E(ANGL)=1461.030 | | E(DIHE)=511.563 E(IMPR)=125.765 E(VDW )=1364.260 E(ELEC)=-19785.967 | | E(HARM)=1215.081 E(CDIH)=11.942 E(NCS )=0.000 E(NOE )=23.912 | | 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)=22.591 E(kin)=67.948 temperature=4.874 | | Etotal =80.525 grad(E)=0.471 E(BOND)=96.021 E(ANGL)=46.069 | | E(DIHE)=3.311 E(IMPR)=6.702 E(VDW )=47.450 E(ELEC)=74.413 | | E(HARM)=22.225 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=3.798 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7592.113 E(kin)=5465.785 temperature=392.062 | | Etotal =-13057.898 grad(E)=30.649 E(BOND)=2123.525 E(ANGL)=1433.410 | | E(DIHE)=511.505 E(IMPR)=122.072 E(VDW )=1359.775 E(ELEC)=-19826.351 | | E(HARM)=1182.792 E(CDIH)=11.309 E(NCS )=0.000 E(NOE )=24.065 | | 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)=705.400 E(kin)=263.085 temperature=18.871 | | Etotal =531.048 grad(E)=1.192 E(BOND)=131.095 E(ANGL)=89.759 | | E(DIHE)=5.850 E(IMPR)=10.301 E(VDW )=72.594 E(ELEC)=199.194 | | E(HARM)=232.007 E(CDIH)=3.881 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74563 -17.34124 -21.47026 velocity [A/ps] : -0.00180 0.00903 -0.00160 ang. mom. [amu A/ps] : -62328.76014-151312.21204-134735.48317 kin. ener. [Kcal/mol] : 0.02442 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: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1849 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74563 -17.34124 -21.47026 velocity [A/ps] : 0.05136 0.02506 0.02709 ang. mom. [amu A/ps] : -7883.82952 78176.63788 -26988.76029 kin. ener. [Kcal/mol] : 1.11777 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74563 -17.34124 -21.47026 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7330.602 E(kin)=7020.634 temperature=503.591 | | Etotal =-14351.235 grad(E)=29.643 E(BOND)=2032.433 E(ANGL)=1371.900 | | E(DIHE)=507.823 E(IMPR)=120.856 E(VDW )=1360.696 E(ELEC)=-19784.593 | | E(HARM)=0.000 E(CDIH)=12.694 E(NCS )=0.000 E(NOE )=26.955 | | 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 641383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4129.748 E(kin)=6827.047 temperature=489.705 | | Etotal =-10956.796 grad(E)=35.695 E(BOND)=2674.238 E(ANGL)=1837.657 | | E(DIHE)=525.366 E(IMPR)=151.529 E(VDW )=1198.839 E(ELEC)=-18999.244 | | E(HARM)=1611.989 E(CDIH)=13.570 E(NCS )=0.000 E(NOE )=29.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5540.083 E(kin)=6442.305 temperature=462.108 | | Etotal =-11982.388 grad(E)=33.762 E(BOND)=2442.208 E(ANGL)=1698.822 | | E(DIHE)=516.262 E(IMPR)=131.751 E(VDW )=1286.161 E(ELEC)=-19384.287 | | E(HARM)=1289.367 E(CDIH)=12.029 E(NCS )=0.000 E(NOE )=25.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1087.453 E(kin)=254.071 temperature=18.225 | | Etotal =986.964 grad(E)=1.518 E(BOND)=159.649 E(ANGL)=134.471 | | E(DIHE)=3.639 E(IMPR)=10.105 E(VDW )=99.038 E(ELEC)=306.176 | | E(HARM)=547.607 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=4.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4282.278 E(kin)=6953.199 temperature=498.754 | | Etotal =-11235.477 grad(E)=35.992 E(BOND)=2696.788 E(ANGL)=1894.881 | | E(DIHE)=528.345 E(IMPR)=143.703 E(VDW )=1382.078 E(ELEC)=-19362.755 | | E(HARM)=1440.671 E(CDIH)=13.941 E(NCS )=0.000 E(NOE )=26.871 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4082.458 E(kin)=6999.452 temperature=502.072 | | Etotal =-11081.910 grad(E)=35.617 E(BOND)=2670.350 E(ANGL)=1841.681 | | E(DIHE)=528.341 E(IMPR)=142.017 E(VDW )=1288.629 E(ELEC)=-19091.232 | | E(HARM)=1493.217 E(CDIH)=14.583 E(NCS )=0.000 E(NOE )=30.504 | | 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)=102.387 E(kin)=111.675 temperature=8.010 | | Etotal =164.913 grad(E)=0.540 E(BOND)=104.377 E(ANGL)=49.542 | | E(DIHE)=2.388 E(IMPR)=7.220 E(VDW )=46.500 E(ELEC)=152.746 | | E(HARM)=42.485 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=2.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4811.271 E(kin)=6720.878 temperature=482.090 | | Etotal =-11532.149 grad(E)=34.689 E(BOND)=2556.279 E(ANGL)=1770.252 | | E(DIHE)=522.301 E(IMPR)=136.884 E(VDW )=1287.395 E(ELEC)=-19237.759 | | E(HARM)=1391.292 E(CDIH)=13.306 E(NCS )=0.000 E(NOE )=27.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1061.926 E(kin)=340.756 temperature=24.442 | | Etotal =838.667 grad(E)=1.469 E(BOND)=176.645 E(ANGL)=123.978 | | E(DIHE)=6.778 E(IMPR)=10.171 E(VDW )=77.375 E(ELEC)=282.856 | | E(HARM)=401.532 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=4.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4373.554 E(kin)=6938.252 temperature=497.682 | | Etotal =-11311.807 grad(E)=35.141 E(BOND)=2493.809 E(ANGL)=1818.151 | | E(DIHE)=524.001 E(IMPR)=141.425 E(VDW )=1429.116 E(ELEC)=-19252.311 | | E(HARM)=1494.855 E(CDIH)=16.459 E(NCS )=0.000 E(NOE )=22.688 | | 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)=-4385.811 E(kin)=6984.394 temperature=500.992 | | Etotal =-11370.204 grad(E)=35.128 E(BOND)=2613.846 E(ANGL)=1784.293 | | E(DIHE)=526.031 E(IMPR)=131.732 E(VDW )=1373.300 E(ELEC)=-19313.456 | | E(HARM)=1471.030 E(CDIH)=15.646 E(NCS )=0.000 E(NOE )=27.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.748 E(kin)=72.472 temperature=5.198 | | Etotal =66.721 grad(E)=0.527 E(BOND)=93.612 E(ANGL)=53.306 | | E(DIHE)=2.777 E(IMPR)=5.788 E(VDW )=35.418 E(ELEC)=81.884 | | E(HARM)=37.434 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=4.824 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4669.451 E(kin)=6808.717 temperature=488.390 | | Etotal =-11478.168 grad(E)=34.836 E(BOND)=2575.468 E(ANGL)=1774.932 | | E(DIHE)=523.544 E(IMPR)=135.167 E(VDW )=1316.030 E(ELEC)=-19262.992 | | E(HARM)=1417.871 E(CDIH)=14.086 E(NCS )=0.000 E(NOE )=27.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=890.206 E(kin)=307.558 temperature=22.061 | | Etotal =690.087 grad(E)=1.255 E(BOND)=156.396 E(ANGL)=106.010 | | E(DIHE)=6.024 E(IMPR)=9.276 E(VDW )=77.778 E(ELEC)=238.426 | | E(HARM)=330.704 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=4.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4410.637 E(kin)=7108.592 temperature=509.900 | | Etotal =-11519.229 grad(E)=34.364 E(BOND)=2523.710 E(ANGL)=1743.792 | | E(DIHE)=527.686 E(IMPR)=140.226 E(VDW )=1326.204 E(ELEC)=-19254.336 | | E(HARM)=1430.468 E(CDIH)=15.685 E(NCS )=0.000 E(NOE )=27.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4373.719 E(kin)=6980.168 temperature=500.689 | | Etotal =-11353.887 grad(E)=35.106 E(BOND)=2604.006 E(ANGL)=1792.675 | | E(DIHE)=523.504 E(IMPR)=140.734 E(VDW )=1323.860 E(ELEC)=-19260.452 | | E(HARM)=1477.770 E(CDIH)=15.490 E(NCS )=0.000 E(NOE )=28.526 | | 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)=29.588 E(kin)=67.306 temperature=4.828 | | Etotal =73.867 grad(E)=0.510 E(BOND)=83.414 E(ANGL)=38.507 | | E(DIHE)=3.184 E(IMPR)=7.860 E(VDW )=38.910 E(ELEC)=71.402 | | E(HARM)=15.072 E(CDIH)=4.119 E(NCS )=0.000 E(NOE )=5.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4595.518 E(kin)=6851.580 temperature=491.465 | | Etotal =-11447.097 grad(E)=34.903 E(BOND)=2582.603 E(ANGL)=1779.368 | | E(DIHE)=523.534 E(IMPR)=136.559 E(VDW )=1317.987 E(ELEC)=-19262.357 | | E(HARM)=1432.846 E(CDIH)=14.437 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 200 steps ----------------------- | E(kin)+E(total)=781.644 E(kin)=278.546 temperature=19.980 | | Etotal =601.187 grad(E)=1.123 E(BOND)=142.257 E(ANGL)=94.118 | | E(DIHE)=5.455 E(IMPR)=9.262 E(VDW )=70.193 E(ELEC)=209.549 | | E(HARM)=287.669 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=4.707 | | 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] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : -0.01661 0.00556 -0.04228 ang. mom. [amu A/ps] : -83201.02097 -53946.77171 108194.89023 kin. ener. [Kcal/mol] : 0.58531 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: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4677 SELRPN: 0 atoms have been selected out of 4677 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 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= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.05226 -0.02070 0.05474 ang. mom. [amu A/ps] : 38769.46455-244503.43535 5969.48737 kin. ener. [Kcal/mol] : 1.72041 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/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 12397 exclusions, 4287 interactions(1-4) and 8110 GB exclusions NBONDS: found 640991 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)=-4932.652 E(kin)=6961.674 temperature=499.362 | | Etotal =-11894.326 grad(E)=33.843 E(BOND)=2523.710 E(ANGL)=1743.792 | | E(DIHE)=1583.057 E(IMPR)=140.226 E(VDW )=1326.204 E(ELEC)=-19254.336 | | E(HARM)=0.000 E(CDIH)=15.685 E(NCS )=0.000 E(NOE )=27.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3874.854 E(kin)=6858.073 temperature=491.931 | | Etotal =-10732.928 grad(E)=35.336 E(BOND)=2604.339 E(ANGL)=2032.689 | | E(DIHE)=1441.678 E(IMPR)=160.958 E(VDW )=1112.635 E(ELEC)=-18134.608 | | E(HARM)=0.000 E(CDIH)=19.885 E(NCS )=0.000 E(NOE )=29.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4383.522 E(kin)=6837.886 temperature=490.483 | | Etotal =-11221.408 grad(E)=34.413 E(BOND)=2554.213 E(ANGL)=1939.329 | | E(DIHE)=1469.519 E(IMPR)=155.220 E(VDW )=1305.604 E(ELEC)=-18692.605 | | E(HARM)=0.000 E(CDIH)=15.971 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 50 steps ----------------------- | E(kin)+E(total)=382.079 E(kin)=114.971 temperature=8.247 | | Etotal =385.319 grad(E)=0.652 E(BOND)=103.988 E(ANGL)=82.733 | | E(DIHE)=39.993 E(IMPR)=9.478 E(VDW )=106.549 E(ELEC)=373.946 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=4.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3258.571 E(kin)=6855.831 temperature=491.770 | | Etotal =-10114.402 grad(E)=36.472 E(BOND)=2624.888 E(ANGL)=2173.083 | | E(DIHE)=1502.243 E(IMPR)=192.204 E(VDW )=541.286 E(ELEC)=-17196.775 | | E(HARM)=0.000 E(CDIH)=25.980 E(NCS )=0.000 E(NOE )=22.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3575.820 E(kin)=6897.415 temperature=494.753 | | Etotal =-10473.235 grad(E)=35.383 E(BOND)=2612.143 E(ANGL)=2078.006 | | E(DIHE)=1473.427 E(IMPR)=174.558 E(VDW )=743.424 E(ELEC)=-17598.498 | | E(HARM)=0.000 E(CDIH)=17.468 E(NCS )=0.000 E(NOE )=26.237 | | 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)=177.148 E(kin)=78.294 temperature=5.616 | | Etotal =198.144 grad(E)=0.490 E(BOND)=70.056 E(ANGL)=67.873 | | E(DIHE)=19.825 E(IMPR)=7.885 E(VDW )=179.931 E(ELEC)=295.446 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=5.369 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3979.671 E(kin)=6867.651 temperature=492.618 | | Etotal =-10847.321 grad(E)=34.898 E(BOND)=2583.178 E(ANGL)=2008.667 | | E(DIHE)=1471.473 E(IMPR)=164.889 E(VDW )=1024.514 E(ELEC)=-18145.551 | | E(HARM)=0.000 E(CDIH)=16.720 E(NCS )=0.000 E(NOE )=28.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=501.775 E(kin)=102.762 temperature=7.371 | | Etotal =483.536 grad(E)=0.753 E(BOND)=93.272 E(ANGL)=102.633 | | E(DIHE)=31.623 E(IMPR)=13.019 E(VDW )=317.609 E(ELEC)=642.518 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=5.615 | | 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 629945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2934.640 E(kin)=6951.169 temperature=498.608 | | Etotal =-9885.809 grad(E)=36.569 E(BOND)=2649.851 E(ANGL)=2228.991 | | E(DIHE)=1500.475 E(IMPR)=187.412 E(VDW )=397.813 E(ELEC)=-16903.200 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=45.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3053.426 E(kin)=6934.403 temperature=497.406 | | Etotal =-9987.829 grad(E)=35.972 E(BOND)=2680.671 E(ANGL)=2180.090 | | E(DIHE)=1499.206 E(IMPR)=190.155 E(VDW )=472.969 E(ELEC)=-17060.695 | | E(HARM)=0.000 E(CDIH)=17.320 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 50 steps ----------------------- | E(kin)+E(total)=104.827 E(kin)=80.797 temperature=5.796 | | Etotal =116.469 grad(E)=0.578 E(BOND)=63.903 E(ANGL)=57.319 | | E(DIHE)=4.883 E(IMPR)=8.209 E(VDW )=50.942 E(ELEC)=117.637 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=5.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3670.922 E(kin)=6889.901 temperature=494.214 | | Etotal =-10560.824 grad(E)=35.256 E(BOND)=2615.676 E(ANGL)=2065.808 | | E(DIHE)=1480.717 E(IMPR)=173.311 E(VDW )=840.666 E(ELEC)=-17783.933 | | E(HARM)=0.000 E(CDIH)=16.920 E(NCS )=0.000 E(NOE )=30.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=601.802 E(kin)=101.026 temperature=7.247 | | Etotal =569.697 grad(E)=0.864 E(BOND)=96.297 E(ANGL)=121.028 | | E(DIHE)=29.078 E(IMPR)=16.653 E(VDW )=368.396 E(ELEC)=735.778 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=5.774 | | 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 622520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3044.377 E(kin)=6929.932 temperature=497.085 | | Etotal =-9974.309 grad(E)=35.918 E(BOND)=2732.777 E(ANGL)=2166.803 | | E(DIHE)=1476.258 E(IMPR)=188.445 E(VDW )=370.725 E(ELEC)=-16959.402 | | E(HARM)=0.000 E(CDIH)=12.197 E(NCS )=0.000 E(NOE )=37.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2972.669 E(kin)=6983.377 temperature=500.919 | | Etotal =-9956.046 grad(E)=36.039 E(BOND)=2677.620 E(ANGL)=2172.544 | | E(DIHE)=1478.219 E(IMPR)=191.044 E(VDW )=427.964 E(ELEC)=-16956.567 | | E(HARM)=0.000 E(CDIH)=15.376 E(NCS )=0.000 E(NOE )=37.755 | | 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)=43.197 E(kin)=71.139 temperature=5.103 | | Etotal =84.435 grad(E)=0.500 E(BOND)=72.118 E(ANGL)=52.823 | | E(DIHE)=9.971 E(IMPR)=4.443 E(VDW )=25.395 E(ELEC)=57.102 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=4.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3496.359 E(kin)=6913.270 temperature=495.890 | | Etotal =-10409.629 grad(E)=35.452 E(BOND)=2631.162 E(ANGL)=2092.492 | | E(DIHE)=1480.093 E(IMPR)=177.744 E(VDW )=737.490 E(ELEC)=-17577.091 | | E(HARM)=0.000 E(CDIH)=16.534 E(NCS )=0.000 E(NOE )=31.947 | | 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)=602.917 E(kin)=102.753 temperature=7.370 | | Etotal =560.158 grad(E)=0.859 E(BOND)=94.734 E(ANGL)=117.556 | | E(DIHE)=25.694 E(IMPR)=16.489 E(VDW )=365.901 E(ELEC)=731.568 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=6.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2885.046 E(kin)=6959.666 temperature=499.218 | | Etotal =-9844.712 grad(E)=35.362 E(BOND)=2702.012 E(ANGL)=2215.629 | | E(DIHE)=1467.169 E(IMPR)=195.338 E(VDW )=420.071 E(ELEC)=-16909.228 | | E(HARM)=0.000 E(CDIH)=19.059 E(NCS )=0.000 E(NOE )=45.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2975.900 E(kin)=6949.313 temperature=498.475 | | Etotal =-9925.213 grad(E)=35.982 E(BOND)=2656.249 E(ANGL)=2182.899 | | E(DIHE)=1491.916 E(IMPR)=189.044 E(VDW )=360.958 E(ELEC)=-16857.255 | | E(HARM)=0.000 E(CDIH)=18.217 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 50 steps ----------------------- | E(kin)+E(total)=60.958 E(kin)=60.671 temperature=4.352 | | Etotal =89.452 grad(E)=0.482 E(BOND)=60.764 E(ANGL)=53.992 | | E(DIHE)=12.318 E(IMPR)=8.273 E(VDW )=22.401 E(ELEC)=64.335 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=6.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-3392.267 E(kin)=6920.479 temperature=496.407 | | Etotal =-10312.746 grad(E)=35.558 E(BOND)=2636.179 E(ANGL)=2110.573 | | E(DIHE)=1482.457 E(IMPR)=180.004 E(VDW )=662.184 E(ELEC)=-17433.124 | | E(HARM)=0.000 E(CDIH)=16.870 E(NCS )=0.000 E(NOE )=32.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=578.697 E(kin)=96.905 temperature=6.951 | | Etotal =538.672 grad(E)=0.825 E(BOND)=89.548 E(ANGL)=113.782 | | E(DIHE)=24.101 E(IMPR)=15.863 E(VDW )=360.405 E(ELEC)=715.463 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=6.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2818.759 E(kin)=6925.627 temperature=496.776 | | Etotal =-9744.386 grad(E)=35.881 E(BOND)=2792.551 E(ANGL)=2148.701 | | E(DIHE)=1468.559 E(IMPR)=196.759 E(VDW )=454.185 E(ELEC)=-16855.059 | | E(HARM)=0.000 E(CDIH)=27.500 E(NCS )=0.000 E(NOE )=22.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2823.987 E(kin)=6962.708 temperature=499.436 | | Etotal =-9786.695 grad(E)=36.148 E(BOND)=2682.309 E(ANGL)=2214.438 | | E(DIHE)=1464.523 E(IMPR)=196.431 E(VDW )=383.877 E(ELEC)=-16787.859 | | E(HARM)=0.000 E(CDIH)=17.284 E(NCS )=0.000 E(NOE )=42.303 | | 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)=25.477 E(kin)=68.962 temperature=4.947 | | Etotal =69.707 grad(E)=0.466 E(BOND)=65.876 E(ANGL)=44.337 | | E(DIHE)=5.706 E(IMPR)=4.700 E(VDW )=34.501 E(ELEC)=52.264 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=12.577 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-3297.554 E(kin)=6927.517 temperature=496.912 | | Etotal =-10225.071 grad(E)=35.656 E(BOND)=2643.867 E(ANGL)=2127.884 | | E(DIHE)=1479.468 E(IMPR)=182.742 E(VDW )=615.799 E(ELEC)=-17325.580 | | E(HARM)=0.000 E(CDIH)=16.939 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 300 steps ----------------------- | E(kin)+E(total)=569.242 E(kin)=94.158 temperature=6.754 | | Etotal =530.142 grad(E)=0.807 E(BOND)=87.756 E(ANGL)=112.315 | | E(DIHE)=23.112 E(IMPR)=15.838 E(VDW )=345.252 E(ELEC)=696.317 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=8.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2794.234 E(kin)=6980.231 temperature=500.693 | | Etotal =-9774.465 grad(E)=35.766 E(BOND)=2732.488 E(ANGL)=2131.952 | | E(DIHE)=1459.080 E(IMPR)=188.125 E(VDW )=421.724 E(ELEC)=-16761.037 | | E(HARM)=0.000 E(CDIH)=21.817 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2809.801 E(kin)=6968.491 temperature=499.851 | | Etotal =-9778.292 grad(E)=36.085 E(BOND)=2659.030 E(ANGL)=2214.618 | | E(DIHE)=1470.082 E(IMPR)=197.280 E(VDW )=459.508 E(ELEC)=-16828.648 | | E(HARM)=0.000 E(CDIH)=16.680 E(NCS )=0.000 E(NOE )=33.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.651 E(kin)=49.045 temperature=3.518 | | Etotal =52.990 grad(E)=0.415 E(BOND)=49.798 E(ANGL)=47.137 | | E(DIHE)=6.762 E(IMPR)=5.618 E(VDW )=42.618 E(ELEC)=56.089 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=6.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3227.875 E(kin)=6933.370 temperature=497.332 | | Etotal =-10161.245 grad(E)=35.718 E(BOND)=2646.033 E(ANGL)=2140.275 | | E(DIHE)=1478.127 E(IMPR)=184.819 E(VDW )=593.472 E(ELEC)=-17254.590 | | E(HARM)=0.000 E(CDIH)=16.902 E(NCS )=0.000 E(NOE )=33.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=554.000 E(kin)=90.269 temperature=6.475 | | Etotal =515.504 grad(E)=0.778 E(BOND)=83.567 E(ANGL)=109.777 | | E(DIHE)=21.798 E(IMPR)=15.665 E(VDW )=324.686 E(ELEC)=668.041 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=8.395 | | 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 603142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2868.676 E(kin)=6985.515 temperature=501.072 | | Etotal =-9854.192 grad(E)=36.150 E(BOND)=2729.276 E(ANGL)=2108.012 | | E(DIHE)=1442.585 E(IMPR)=193.262 E(VDW )=427.569 E(ELEC)=-16810.877 | | E(HARM)=0.000 E(CDIH)=14.350 E(NCS )=0.000 E(NOE )=41.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2824.372 E(kin)=6981.993 temperature=500.819 | | Etotal =-9806.366 grad(E)=36.061 E(BOND)=2672.527 E(ANGL)=2183.385 | | E(DIHE)=1456.947 E(IMPR)=194.265 E(VDW )=410.969 E(ELEC)=-16774.015 | | E(HARM)=0.000 E(CDIH)=17.705 E(NCS )=0.000 E(NOE )=31.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.775 E(kin)=45.452 temperature=3.260 | | Etotal =64.936 grad(E)=0.392 E(BOND)=57.748 E(ANGL)=40.153 | | E(DIHE)=9.672 E(IMPR)=4.740 E(VDW )=29.026 E(ELEC)=72.249 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=6.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3177.437 E(kin)=6939.448 temperature=497.768 | | Etotal =-10116.885 grad(E)=35.760 E(BOND)=2649.345 E(ANGL)=2145.663 | | E(DIHE)=1475.480 E(IMPR)=186.000 E(VDW )=570.659 E(ELEC)=-17194.518 | | E(HARM)=0.000 E(CDIH)=17.003 E(NCS )=0.000 E(NOE )=33.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=535.370 E(kin)=87.446 temperature=6.272 | | Etotal =496.818 grad(E)=0.750 E(BOND)=81.266 E(ANGL)=104.640 | | E(DIHE)=21.830 E(IMPR)=15.076 E(VDW )=309.825 E(ELEC)=645.296 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=8.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2789.446 E(kin)=6930.896 temperature=497.154 | | Etotal =-9720.342 grad(E)=36.777 E(BOND)=2736.014 E(ANGL)=2191.046 | | E(DIHE)=1467.953 E(IMPR)=195.090 E(VDW )=309.137 E(ELEC)=-16657.089 | | E(HARM)=0.000 E(CDIH)=22.207 E(NCS )=0.000 E(NOE )=15.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2853.369 E(kin)=6961.125 temperature=499.323 | | Etotal =-9814.494 grad(E)=36.032 E(BOND)=2655.549 E(ANGL)=2181.764 | | E(DIHE)=1457.091 E(IMPR)=194.963 E(VDW )=378.465 E(ELEC)=-16727.932 | | E(HARM)=0.000 E(CDIH)=18.139 E(NCS )=0.000 E(NOE )=27.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.344 E(kin)=44.990 temperature=3.227 | | Etotal =57.637 grad(E)=0.429 E(BOND)=40.516 E(ANGL)=38.014 | | E(DIHE)=10.388 E(IMPR)=6.912 E(VDW )=24.310 E(ELEC)=44.219 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=6.900 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-3141.430 E(kin)=6941.857 temperature=497.940 | | Etotal =-10083.286 grad(E)=35.791 E(BOND)=2650.034 E(ANGL)=2149.675 | | E(DIHE)=1473.437 E(IMPR)=186.995 E(VDW )=549.304 E(ELEC)=-17142.675 | | E(HARM)=0.000 E(CDIH)=17.129 E(NCS )=0.000 E(NOE )=32.814 | | 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 450 steps ----------------------- | E(kin)+E(total)=515.011 E(kin)=84.074 temperature=6.031 | | Etotal =478.333 grad(E)=0.726 E(BOND)=77.824 E(ANGL)=100.111 | | E(DIHE)=21.656 E(IMPR)=14.672 E(VDW )=298.396 E(ELEC)=625.986 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=8.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2662.441 E(kin)=6947.521 temperature=498.347 | | Etotal =-9609.962 grad(E)=36.418 E(BOND)=2710.040 E(ANGL)=2203.208 | | E(DIHE)=1464.330 E(IMPR)=199.872 E(VDW )=385.770 E(ELEC)=-16632.332 | | E(HARM)=0.000 E(CDIH)=14.945 E(NCS )=0.000 E(NOE )=44.206 | | 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)=-2710.528 E(kin)=6954.495 temperature=498.847 | | Etotal =-9665.023 grad(E)=36.161 E(BOND)=2659.594 E(ANGL)=2193.144 | | E(DIHE)=1470.775 E(IMPR)=192.770 E(VDW )=323.441 E(ELEC)=-16559.040 | | E(HARM)=0.000 E(CDIH)=18.825 E(NCS )=0.000 E(NOE )=35.467 | | 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)=74.890 E(kin)=54.404 temperature=3.902 | | Etotal =86.777 grad(E)=0.324 E(BOND)=54.163 E(ANGL)=48.901 | | E(DIHE)=12.776 E(IMPR)=6.321 E(VDW )=40.793 E(ELEC)=57.131 | | E(HARM)=0.000 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=8.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3098.339 E(kin)=6943.121 temperature=498.031 | | Etotal =-10041.460 grad(E)=35.828 E(BOND)=2650.990 E(ANGL)=2154.022 | | E(DIHE)=1473.171 E(IMPR)=187.573 E(VDW )=526.718 E(ELEC)=-17084.311 | | E(HARM)=0.000 E(CDIH)=17.298 E(NCS )=0.000 E(NOE )=33.079 | | 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 500 steps ----------------------- | E(kin)+E(total)=505.949 E(kin)=81.682 temperature=5.859 | | Etotal =471.615 grad(E)=0.705 E(BOND)=75.845 E(ANGL)=97.104 | | E(DIHE)=20.953 E(IMPR)=14.169 E(VDW )=291.365 E(ELEC)=619.399 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=8.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2598.627 E(kin)=6976.718 temperature=500.441 | | Etotal =-9575.345 grad(E)=36.905 E(BOND)=2739.638 E(ANGL)=2241.779 | | E(DIHE)=1454.563 E(IMPR)=224.644 E(VDW )=461.121 E(ELEC)=-16768.612 | | E(HARM)=0.000 E(CDIH)=26.089 E(NCS )=0.000 E(NOE )=45.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2609.105 E(kin)=6965.289 temperature=499.621 | | Etotal =-9574.394 grad(E)=36.335 E(BOND)=2692.311 E(ANGL)=2211.911 | | E(DIHE)=1452.490 E(IMPR)=219.302 E(VDW )=454.599 E(ELEC)=-16658.212 | | E(HARM)=0.000 E(CDIH)=21.481 E(NCS )=0.000 E(NOE )=31.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.832 E(kin)=53.972 temperature=3.871 | | Etotal =63.876 grad(E)=0.421 E(BOND)=51.876 E(ANGL)=52.038 | | E(DIHE)=11.743 E(IMPR)=5.688 E(VDW )=40.757 E(ELEC)=66.090 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=5.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3053.864 E(kin)=6945.136 temperature=498.176 | | Etotal =-9999.000 grad(E)=35.874 E(BOND)=2654.747 E(ANGL)=2159.284 | | E(DIHE)=1471.291 E(IMPR)=190.457 E(VDW )=520.162 E(ELEC)=-17045.575 | | E(HARM)=0.000 E(CDIH)=17.679 E(NCS )=0.000 E(NOE )=32.956 | | 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 550 steps ----------------------- | E(kin)+E(total)=502.631 E(kin)=79.817 temperature=5.725 | | Etotal =469.681 grad(E)=0.700 E(BOND)=74.935 E(ANGL)=95.368 | | E(DIHE)=21.142 E(IMPR)=16.390 E(VDW )=278.849 E(ELEC)=603.473 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=8.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2664.676 E(kin)=6975.022 temperature=500.319 | | Etotal =-9639.698 grad(E)=36.112 E(BOND)=2707.832 E(ANGL)=2208.373 | | E(DIHE)=1444.034 E(IMPR)=202.680 E(VDW )=443.454 E(ELEC)=-16703.260 | | E(HARM)=0.000 E(CDIH)=20.799 E(NCS )=0.000 E(NOE )=36.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2685.570 E(kin)=6977.535 temperature=500.500 | | Etotal =-9663.106 grad(E)=36.206 E(BOND)=2671.148 E(ANGL)=2193.720 | | E(DIHE)=1443.542 E(IMPR)=204.871 E(VDW )=420.295 E(ELEC)=-16648.293 | | E(HARM)=0.000 E(CDIH)=22.501 E(NCS )=0.000 E(NOE )=29.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.679 E(kin)=47.620 temperature=3.416 | | Etotal =47.315 grad(E)=0.372 E(BOND)=47.153 E(ANGL)=38.560 | | E(DIHE)=11.839 E(IMPR)=7.491 E(VDW )=31.688 E(ELEC)=46.638 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=6.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3023.172 E(kin)=6947.836 temperature=498.369 | | Etotal =-9971.008 grad(E)=35.901 E(BOND)=2656.114 E(ANGL)=2162.154 | | E(DIHE)=1468.978 E(IMPR)=191.659 E(VDW )=511.839 E(ELEC)=-17012.468 | | E(HARM)=0.000 E(CDIH)=18.081 E(NCS )=0.000 E(NOE )=32.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=491.932 E(kin)=78.160 temperature=5.606 | | Etotal =459.371 grad(E)=0.685 E(BOND)=73.165 E(ANGL)=92.475 | | E(DIHE)=21.915 E(IMPR)=16.334 E(VDW )=268.557 E(ELEC)=588.277 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=8.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2616.477 E(kin)=6945.794 temperature=498.223 | | Etotal =-9562.271 grad(E)=36.284 E(BOND)=2697.639 E(ANGL)=2290.101 | | E(DIHE)=1441.135 E(IMPR)=220.698 E(VDW )=339.913 E(ELEC)=-16604.235 | | E(HARM)=0.000 E(CDIH)=21.331 E(NCS )=0.000 E(NOE )=31.148 | | 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)=-2664.796 E(kin)=6963.956 temperature=499.526 | | Etotal =-9628.752 grad(E)=36.203 E(BOND)=2671.935 E(ANGL)=2213.512 | | E(DIHE)=1434.640 E(IMPR)=212.134 E(VDW )=387.984 E(ELEC)=-16595.681 | | E(HARM)=0.000 E(CDIH)=19.052 E(NCS )=0.000 E(NOE )=27.673 | | 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)=12.611 E(kin)=32.544 temperature=2.334 | | Etotal =38.445 grad(E)=0.233 E(BOND)=42.768 E(ANGL)=36.500 | | E(DIHE)=6.291 E(IMPR)=9.637 E(VDW )=28.837 E(ELEC)=28.327 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=7.720 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-2995.605 E(kin)=6949.076 temperature=498.458 | | Etotal =-9944.681 grad(E)=35.925 E(BOND)=2657.331 E(ANGL)=2166.105 | | E(DIHE)=1466.337 E(IMPR)=193.234 E(VDW )=502.312 E(ELEC)=-16980.408 | | E(HARM)=0.000 E(CDIH)=18.155 E(NCS )=0.000 E(NOE )=32.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=482.197 E(kin)=75.757 temperature=5.434 | | Etotal =450.800 grad(E)=0.666 E(BOND)=71.413 E(ANGL)=90.463 | | E(DIHE)=23.023 E(IMPR)=16.828 E(VDW )=260.246 E(ELEC)=576.060 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=8.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2521.559 E(kin)=7001.892 temperature=502.247 | | Etotal =-9523.451 grad(E)=36.279 E(BOND)=2676.133 E(ANGL)=2182.087 | | E(DIHE)=1454.227 E(IMPR)=207.727 E(VDW )=319.546 E(ELEC)=-16418.389 | | E(HARM)=0.000 E(CDIH)=19.734 E(NCS )=0.000 E(NOE )=35.484 | | 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)=-2592.520 E(kin)=6960.815 temperature=499.300 | | Etotal =-9553.335 grad(E)=36.156 E(BOND)=2667.265 E(ANGL)=2200.987 | | E(DIHE)=1456.707 E(IMPR)=214.125 E(VDW )=355.679 E(ELEC)=-16496.101 | | E(HARM)=0.000 E(CDIH)=17.045 E(NCS )=0.000 E(NOE )=30.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.896 E(kin)=38.681 temperature=2.775 | | Etotal =47.537 grad(E)=0.212 E(BOND)=45.915 E(ANGL)=42.357 | | E(DIHE)=10.062 E(IMPR)=6.922 E(VDW )=21.205 E(ELEC)=61.515 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=4.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-2966.813 E(kin)=6949.914 temperature=498.518 | | Etotal =-9916.728 grad(E)=35.941 E(BOND)=2658.040 E(ANGL)=2168.596 | | E(DIHE)=1465.649 E(IMPR)=194.726 E(VDW )=491.838 E(ELEC)=-16945.814 | | E(HARM)=0.000 E(CDIH)=18.076 E(NCS )=0.000 E(NOE )=32.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=476.154 E(kin)=73.791 temperature=5.293 | | Etotal =446.122 grad(E)=0.647 E(BOND)=69.948 E(ANGL)=88.362 | | E(DIHE)=22.485 E(IMPR)=17.185 E(VDW )=253.670 E(ELEC)=569.183 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=7.938 | | 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 597057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2621.018 E(kin)=6960.088 temperature=499.248 | | Etotal =-9581.106 grad(E)=36.264 E(BOND)=2691.533 E(ANGL)=2181.055 | | E(DIHE)=1461.632 E(IMPR)=192.677 E(VDW )=362.188 E(ELEC)=-16518.701 | | E(HARM)=0.000 E(CDIH)=27.126 E(NCS )=0.000 E(NOE )=21.384 | | 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)=-2614.417 E(kin)=6981.391 temperature=500.776 | | Etotal =-9595.808 grad(E)=36.168 E(BOND)=2673.551 E(ANGL)=2199.651 | | E(DIHE)=1455.495 E(IMPR)=211.466 E(VDW )=364.198 E(ELEC)=-16544.994 | | E(HARM)=0.000 E(CDIH)=17.560 E(NCS )=0.000 E(NOE )=27.263 | | 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)=57.422 E(kin)=49.135 temperature=3.524 | | Etotal =66.094 grad(E)=0.242 E(BOND)=47.892 E(ANGL)=35.100 | | E(DIHE)=7.173 E(IMPR)=7.401 E(VDW )=16.410 E(ELEC)=58.171 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=6.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-2943.320 E(kin)=6952.013 temperature=498.669 | | Etotal =-9895.333 grad(E)=35.956 E(BOND)=2659.074 E(ANGL)=2170.667 | | E(DIHE)=1464.972 E(IMPR)=195.842 E(VDW )=483.329 E(ELEC)=-16919.093 | | E(HARM)=0.000 E(CDIH)=18.042 E(NCS )=0.000 E(NOE )=31.835 | | 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 750 steps ----------------------- | E(kin)+E(total)=468.567 E(kin)=72.834 temperature=5.224 | | Etotal =438.698 grad(E)=0.631 E(BOND)=68.807 E(ANGL)=86.195 | | E(DIHE)=21.948 E(IMPR)=17.226 E(VDW )=247.165 E(ELEC)=559.100 | | E(HARM)=0.000 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=7.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2521.932 E(kin)=6986.702 temperature=501.157 | | Etotal =-9508.633 grad(E)=36.320 E(BOND)=2637.847 E(ANGL)=2226.981 | | E(DIHE)=1474.189 E(IMPR)=218.704 E(VDW )=433.523 E(ELEC)=-16564.940 | | E(HARM)=0.000 E(CDIH)=32.772 E(NCS )=0.000 E(NOE )=32.291 | | 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)=-2561.903 E(kin)=6958.921 temperature=499.164 | | Etotal =-9520.824 grad(E)=36.323 E(BOND)=2680.197 E(ANGL)=2225.161 | | E(DIHE)=1470.518 E(IMPR)=206.906 E(VDW )=415.546 E(ELEC)=-16570.631 | | E(HARM)=0.000 E(CDIH)=19.426 E(NCS )=0.000 E(NOE )=32.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.002 E(kin)=51.585 temperature=3.700 | | Etotal =64.536 grad(E)=0.333 E(BOND)=54.360 E(ANGL)=41.614 | | E(DIHE)=5.530 E(IMPR)=5.580 E(VDW )=21.534 E(ELEC)=32.292 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=6.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2919.482 E(kin)=6952.445 temperature=498.700 | | Etotal =-9871.926 grad(E)=35.979 E(BOND)=2660.394 E(ANGL)=2174.072 | | E(DIHE)=1465.319 E(IMPR)=196.533 E(VDW )=479.092 E(ELEC)=-16897.314 | | E(HARM)=0.000 E(CDIH)=18.128 E(NCS )=0.000 E(NOE )=31.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=463.124 E(kin)=71.710 temperature=5.144 | | Etotal =434.633 grad(E)=0.623 E(BOND)=68.186 E(ANGL)=85.132 | | E(DIHE)=21.339 E(IMPR)=16.950 E(VDW )=239.938 E(ELEC)=547.938 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=7.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2633.507 E(kin)=6943.911 temperature=498.088 | | Etotal =-9577.419 grad(E)=36.049 E(BOND)=2645.948 E(ANGL)=2189.057 | | E(DIHE)=1446.411 E(IMPR)=220.822 E(VDW )=417.355 E(ELEC)=-16553.682 | | E(HARM)=0.000 E(CDIH)=21.462 E(NCS )=0.000 E(NOE )=35.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2576.029 E(kin)=6982.666 temperature=500.868 | | Etotal =-9558.696 grad(E)=36.242 E(BOND)=2674.619 E(ANGL)=2211.216 | | E(DIHE)=1458.051 E(IMPR)=214.749 E(VDW )=442.448 E(ELEC)=-16604.697 | | E(HARM)=0.000 E(CDIH)=18.449 E(NCS )=0.000 E(NOE )=26.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.480 E(kin)=35.937 temperature=2.578 | | Etotal =52.434 grad(E)=0.214 E(BOND)=54.431 E(ANGL)=32.065 | | E(DIHE)=12.945 E(IMPR)=12.004 E(VDW )=18.601 E(ELEC)=35.796 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=2.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2899.279 E(kin)=6954.222 temperature=498.827 | | Etotal =-9853.501 grad(E)=35.995 E(BOND)=2661.231 E(ANGL)=2176.257 | | E(DIHE)=1464.891 E(IMPR)=197.605 E(VDW )=476.937 E(ELEC)=-16880.101 | | E(HARM)=0.000 E(CDIH)=18.147 E(NCS )=0.000 E(NOE )=31.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=456.622 E(kin)=70.472 temperature=5.055 | | Etotal =428.237 grad(E)=0.609 E(BOND)=67.538 E(ANGL)=83.414 | | E(DIHE)=21.008 E(IMPR)=17.241 E(VDW )=232.978 E(ELEC)=536.089 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=7.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2597.255 E(kin)=7074.123 temperature=507.428 | | Etotal =-9671.378 grad(E)=35.451 E(BOND)=2550.349 E(ANGL)=2148.502 | | E(DIHE)=1474.746 E(IMPR)=198.937 E(VDW )=338.045 E(ELEC)=-16424.041 | | E(HARM)=0.000 E(CDIH)=16.237 E(NCS )=0.000 E(NOE )=25.848 | | 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)=-2616.144 E(kin)=6968.328 temperature=499.839 | | Etotal =-9584.472 grad(E)=36.204 E(BOND)=2678.191 E(ANGL)=2171.031 | | E(DIHE)=1463.692 E(IMPR)=209.795 E(VDW )=410.361 E(ELEC)=-16566.436 | | E(HARM)=0.000 E(CDIH)=18.348 E(NCS )=0.000 E(NOE )=30.547 | | 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)=24.494 E(kin)=53.137 temperature=3.812 | | Etotal =57.072 grad(E)=0.374 E(BOND)=54.396 E(ANGL)=44.096 | | E(DIHE)=13.277 E(IMPR)=6.414 E(VDW )=47.208 E(ELEC)=62.725 | | E(HARM)=0.000 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=4.859 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2883.549 E(kin)=6955.006 temperature=498.884 | | Etotal =-9838.555 grad(E)=36.006 E(BOND)=2662.173 E(ANGL)=2175.967 | | E(DIHE)=1464.824 E(IMPR)=198.282 E(VDW )=473.238 E(ELEC)=-16862.676 | | E(HARM)=0.000 E(CDIH)=18.158 E(NCS )=0.000 E(NOE )=31.477 | | 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 900 steps ----------------------- | E(kin)+E(total)=448.508 E(kin)=69.697 temperature=4.999 | | Etotal =420.925 grad(E)=0.601 E(BOND)=66.988 E(ANGL)=81.737 | | E(DIHE)=20.656 E(IMPR)=17.053 E(VDW )=227.199 E(ELEC)=526.123 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=7.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2612.142 E(kin)=7046.472 temperature=505.444 | | Etotal =-9658.613 grad(E)=35.687 E(BOND)=2593.944 E(ANGL)=2138.083 | | E(DIHE)=1472.809 E(IMPR)=237.811 E(VDW )=373.749 E(ELEC)=-16502.123 | | E(HARM)=0.000 E(CDIH)=8.112 E(NCS )=0.000 E(NOE )=19.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2587.276 E(kin)=6972.982 temperature=500.173 | | Etotal =-9560.258 grad(E)=36.202 E(BOND)=2678.728 E(ANGL)=2168.978 | | E(DIHE)=1478.757 E(IMPR)=220.378 E(VDW )=390.700 E(ELEC)=-16539.241 | | E(HARM)=0.000 E(CDIH)=15.569 E(NCS )=0.000 E(NOE )=25.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.470 E(kin)=48.218 temperature=3.459 | | Etotal =53.822 grad(E)=0.473 E(BOND)=42.462 E(ANGL)=44.584 | | E(DIHE)=6.798 E(IMPR)=10.343 E(VDW )=28.427 E(ELEC)=34.420 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=4.813 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2867.956 E(kin)=6955.952 temperature=498.952 | | Etotal =-9823.908 grad(E)=36.017 E(BOND)=2663.045 E(ANGL)=2175.599 | | E(DIHE)=1465.558 E(IMPR)=199.445 E(VDW )=468.894 E(ELEC)=-16845.653 | | E(HARM)=0.000 E(CDIH)=18.022 E(NCS )=0.000 E(NOE )=31.182 | | 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 950 steps ----------------------- | E(kin)+E(total)=441.544 E(kin)=68.852 temperature=4.939 | | Etotal =414.568 grad(E)=0.596 E(BOND)=66.029 E(ANGL)=80.226 | | E(DIHE)=20.404 E(IMPR)=17.478 E(VDW )=222.002 E(ELEC)=517.219 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=7.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2588.841 E(kin)=6930.172 temperature=497.102 | | Etotal =-9519.013 grad(E)=36.458 E(BOND)=2719.304 E(ANGL)=2200.457 | | E(DIHE)=1465.608 E(IMPR)=226.170 E(VDW )=405.145 E(ELEC)=-16597.179 | | E(HARM)=0.000 E(CDIH)=32.511 E(NCS )=0.000 E(NOE )=28.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2590.360 E(kin)=6967.099 temperature=499.751 | | Etotal =-9557.459 grad(E)=36.164 E(BOND)=2667.491 E(ANGL)=2185.672 | | E(DIHE)=1468.250 E(IMPR)=224.818 E(VDW )=436.582 E(ELEC)=-16586.343 | | E(HARM)=0.000 E(CDIH)=18.172 E(NCS )=0.000 E(NOE )=27.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.763 E(kin)=57.130 temperature=4.098 | | Etotal =59.781 grad(E)=0.456 E(BOND)=57.072 E(ANGL)=51.044 | | E(DIHE)=3.612 E(IMPR)=7.175 E(VDW )=26.007 E(ELEC)=56.759 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=5.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2854.076 E(kin)=6956.509 temperature=498.991 | | Etotal =-9810.585 grad(E)=36.024 E(BOND)=2663.267 E(ANGL)=2176.103 | | E(DIHE)=1465.692 E(IMPR)=200.714 E(VDW )=467.279 E(ELEC)=-16832.687 | | E(HARM)=0.000 E(CDIH)=18.029 E(NCS )=0.000 E(NOE )=31.018 | | 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 1000 steps ----------------------- | E(kin)+E(total)=434.621 E(kin)=68.356 temperature=4.903 | | Etotal =408.441 grad(E)=0.591 E(BOND)=65.617 E(ANGL)=79.054 | | E(DIHE)=19.913 E(IMPR)=17.982 E(VDW )=216.573 E(ELEC)=507.439 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=7.527 | | 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 602791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2669.188 E(kin)=7004.727 temperature=502.450 | | Etotal =-9673.914 grad(E)=36.062 E(BOND)=2671.869 E(ANGL)=2173.486 | | E(DIHE)=1459.555 E(IMPR)=200.916 E(VDW )=385.890 E(ELEC)=-16614.009 | | E(HARM)=0.000 E(CDIH)=20.154 E(NCS )=0.000 E(NOE )=28.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2647.526 E(kin)=6981.888 temperature=500.812 | | Etotal =-9629.414 grad(E)=35.986 E(BOND)=2634.772 E(ANGL)=2189.175 | | E(DIHE)=1463.238 E(IMPR)=213.690 E(VDW )=421.059 E(ELEC)=-16597.039 | | E(HARM)=0.000 E(CDIH)=18.090 E(NCS )=0.000 E(NOE )=27.602 | | 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)=30.433 E(kin)=47.340 temperature=3.396 | | Etotal =50.427 grad(E)=0.301 E(BOND)=52.576 E(ANGL)=43.931 | | E(DIHE)=9.155 E(IMPR)=8.170 E(VDW )=18.294 E(ELEC)=28.783 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=3.710 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2844.240 E(kin)=6957.718 temperature=499.078 | | Etotal =-9801.958 grad(E)=36.022 E(BOND)=2661.910 E(ANGL)=2176.725 | | E(DIHE)=1465.575 E(IMPR)=201.332 E(VDW )=465.078 E(ELEC)=-16821.466 | | E(HARM)=0.000 E(CDIH)=18.032 E(NCS )=0.000 E(NOE )=30.856 | | 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 1050 steps ----------------------- | E(kin)+E(total)=426.473 E(kin)=67.720 temperature=4.858 | | Etotal =400.612 grad(E)=0.581 E(BOND)=65.338 E(ANGL)=77.792 | | E(DIHE)=19.542 E(IMPR)=17.855 E(VDW )=211.621 E(ELEC)=497.786 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=7.426 | | 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 602253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2605.475 E(kin)=6888.812 temperature=494.136 | | Etotal =-9494.288 grad(E)=36.287 E(BOND)=2705.416 E(ANGL)=2213.569 | | E(DIHE)=1444.948 E(IMPR)=197.997 E(VDW )=409.044 E(ELEC)=-16529.393 | | E(HARM)=0.000 E(CDIH)=14.231 E(NCS )=0.000 E(NOE )=49.902 | | 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)=-2648.109 E(kin)=6960.937 temperature=499.309 | | Etotal =-9609.045 grad(E)=35.969 E(BOND)=2638.624 E(ANGL)=2195.223 | | E(DIHE)=1459.471 E(IMPR)=206.521 E(VDW )=402.931 E(ELEC)=-16563.409 | | E(HARM)=0.000 E(CDIH)=18.211 E(NCS )=0.000 E(NOE )=33.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.604 E(kin)=62.923 temperature=4.513 | | Etotal =65.706 grad(E)=0.312 E(BOND)=58.238 E(ANGL)=50.334 | | E(DIHE)=10.858 E(IMPR)=5.255 E(VDW )=14.394 E(ELEC)=40.774 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=7.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2835.325 E(kin)=6957.864 temperature=499.089 | | Etotal =-9793.189 grad(E)=36.020 E(BOND)=2660.852 E(ANGL)=2177.566 | | E(DIHE)=1465.298 E(IMPR)=201.567 E(VDW )=462.253 E(ELEC)=-16809.736 | | E(HARM)=0.000 E(CDIH)=18.040 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 1100 steps ----------------------- | E(kin)+E(total)=418.704 E(kin)=67.513 temperature=4.843 | | Etotal =393.708 grad(E)=0.571 E(BOND)=65.212 E(ANGL)=76.854 | | E(DIHE)=19.275 E(IMPR)=17.513 E(VDW )=207.183 E(ELEC)=489.380 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=7.437 | | 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 602029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2527.934 E(kin)=6950.341 temperature=498.549 | | Etotal =-9478.275 grad(E)=36.307 E(BOND)=2662.625 E(ANGL)=2230.055 | | E(DIHE)=1460.668 E(IMPR)=216.655 E(VDW )=434.038 E(ELEC)=-16537.975 | | E(HARM)=0.000 E(CDIH)=22.506 E(NCS )=0.000 E(NOE )=33.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2539.450 E(kin)=6962.451 temperature=499.418 | | Etotal =-9501.901 grad(E)=36.063 E(BOND)=2636.195 E(ANGL)=2212.572 | | E(DIHE)=1448.866 E(IMPR)=220.465 E(VDW )=431.580 E(ELEC)=-16501.263 | | E(HARM)=0.000 E(CDIH)=17.207 E(NCS )=0.000 E(NOE )=32.479 | | 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)=20.360 E(kin)=53.391 temperature=3.830 | | Etotal =49.109 grad(E)=0.234 E(BOND)=46.875 E(ANGL)=31.364 | | E(DIHE)=6.860 E(IMPR)=5.904 E(VDW )=15.412 E(ELEC)=24.942 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=10.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2822.461 E(kin)=6958.064 temperature=499.103 | | Etotal =-9780.524 grad(E)=36.022 E(BOND)=2659.780 E(ANGL)=2179.088 | | E(DIHE)=1464.584 E(IMPR)=202.389 E(VDW )=460.919 E(ELEC)=-16796.324 | | E(HARM)=0.000 E(CDIH)=18.004 E(NCS )=0.000 E(NOE )=31.036 | | 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 1150 steps ----------------------- | E(kin)+E(total)=413.944 E(kin)=66.967 temperature=4.804 | | Etotal =389.744 grad(E)=0.561 E(BOND)=64.719 E(ANGL)=75.786 | | E(DIHE)=19.200 E(IMPR)=17.600 E(VDW )=202.751 E(ELEC)=482.767 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=7.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2546.284 E(kin)=6901.495 temperature=495.045 | | Etotal =-9447.779 grad(E)=36.034 E(BOND)=2691.031 E(ANGL)=2158.380 | | E(DIHE)=1467.348 E(IMPR)=205.649 E(VDW )=453.227 E(ELEC)=-16464.817 | | E(HARM)=0.000 E(CDIH)=21.770 E(NCS )=0.000 E(NOE )=19.634 | | 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)=-2601.751 E(kin)=6969.690 temperature=499.937 | | Etotal =-9571.441 grad(E)=36.072 E(BOND)=2640.626 E(ANGL)=2180.455 | | E(DIHE)=1454.291 E(IMPR)=210.370 E(VDW )=401.198 E(ELEC)=-16500.915 | | E(HARM)=0.000 E(CDIH)=18.292 E(NCS )=0.000 E(NOE )=24.242 | | 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)=37.448 E(kin)=54.420 temperature=3.904 | | Etotal =62.974 grad(E)=0.251 E(BOND)=51.375 E(ANGL)=43.993 | | E(DIHE)=9.538 E(IMPR)=4.606 E(VDW )=25.451 E(ELEC)=48.784 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=3.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2813.265 E(kin)=6958.548 temperature=499.138 | | Etotal =-9771.813 grad(E)=36.024 E(BOND)=2658.982 E(ANGL)=2179.145 | | E(DIHE)=1464.155 E(IMPR)=202.722 E(VDW )=458.431 E(ELEC)=-16784.015 | | E(HARM)=0.000 E(CDIH)=18.016 E(NCS )=0.000 E(NOE )=30.753 | | 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 1200 steps ----------------------- | E(kin)+E(total)=407.693 E(kin)=66.532 temperature=4.772 | | Etotal =384.033 grad(E)=0.551 E(BOND)=64.332 E(ANGL)=74.732 | | E(DIHE)=19.008 E(IMPR)=17.328 E(VDW )=198.908 E(ELEC)=476.379 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=7.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2621.840 E(kin)=6962.718 temperature=499.437 | | Etotal =-9584.558 grad(E)=35.912 E(BOND)=2634.903 E(ANGL)=2158.609 | | E(DIHE)=1457.090 E(IMPR)=202.359 E(VDW )=357.976 E(ELEC)=-16444.897 | | E(HARM)=0.000 E(CDIH)=15.318 E(NCS )=0.000 E(NOE )=34.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2634.166 E(kin)=6982.216 temperature=500.835 | | Etotal =-9616.382 grad(E)=36.055 E(BOND)=2633.256 E(ANGL)=2166.028 | | E(DIHE)=1452.905 E(IMPR)=207.331 E(VDW )=411.671 E(ELEC)=-16535.505 | | E(HARM)=0.000 E(CDIH)=17.471 E(NCS )=0.000 E(NOE )=30.461 | | 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)=66.215 E(kin)=71.274 temperature=5.113 | | Etotal =82.365 grad(E)=0.261 E(BOND)=61.017 E(ANGL)=45.004 | | E(DIHE)=7.431 E(IMPR)=6.371 E(VDW )=33.791 E(ELEC)=61.923 | | E(HARM)=0.000 E(CDIH)=5.684 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 1250 steps ----------------------------- | E(kin)+E(total)=-2806.101 E(kin)=6959.495 temperature=499.206 | | Etotal =-9765.595 grad(E)=36.025 E(BOND)=2657.952 E(ANGL)=2178.620 | | E(DIHE)=1463.705 E(IMPR)=202.906 E(VDW )=456.560 E(ELEC)=-16774.075 | | E(HARM)=0.000 E(CDIH)=17.994 E(NCS )=0.000 E(NOE )=30.741 | | 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 1250 steps ----------------------- | E(kin)+E(total)=401.213 E(kin)=66.890 temperature=4.798 | | Etotal =377.864 grad(E)=0.543 E(BOND)=64.401 E(ANGL)=73.818 | | E(DIHE)=18.813 E(IMPR)=17.050 E(VDW )=195.222 E(ELEC)=469.451 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=7.486 | | 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 600542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2568.165 E(kin)=6909.569 temperature=495.624 | | Etotal =-9477.733 grad(E)=36.549 E(BOND)=2691.106 E(ANGL)=2205.507 | | E(DIHE)=1447.027 E(IMPR)=224.017 E(VDW )=291.711 E(ELEC)=-16399.660 | | E(HARM)=0.000 E(CDIH)=14.176 E(NCS )=0.000 E(NOE )=48.382 | | 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)=-2574.495 E(kin)=6964.285 temperature=499.549 | | Etotal =-9538.779 grad(E)=36.188 E(BOND)=2634.442 E(ANGL)=2157.889 | | E(DIHE)=1449.611 E(IMPR)=217.463 E(VDW )=320.242 E(ELEC)=-16369.995 | | E(HARM)=0.000 E(CDIH)=17.757 E(NCS )=0.000 E(NOE )=33.812 | | 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)=16.404 E(kin)=44.982 temperature=3.227 | | Etotal =44.871 grad(E)=0.286 E(BOND)=48.335 E(ANGL)=33.818 | | E(DIHE)=4.471 E(IMPR)=8.551 E(VDW )=51.629 E(ELEC)=64.188 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=6.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2797.193 E(kin)=6959.679 temperature=499.219 | | Etotal =-9756.872 grad(E)=36.031 E(BOND)=2657.048 E(ANGL)=2177.823 | | E(DIHE)=1463.163 E(IMPR)=203.466 E(VDW )=451.317 E(ELEC)=-16758.533 | | E(HARM)=0.000 E(CDIH)=17.985 E(NCS )=0.000 E(NOE )=30.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=395.948 E(kin)=66.188 temperature=4.748 | | Etotal =373.189 grad(E)=0.536 E(BOND)=64.018 E(ANGL)=72.797 | | E(DIHE)=18.666 E(IMPR)=17.034 E(VDW )=193.482 E(ELEC)=467.017 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=7.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2594.429 E(kin)=6920.761 temperature=496.427 | | Etotal =-9515.190 grad(E)=36.229 E(BOND)=2671.729 E(ANGL)=2206.167 | | E(DIHE)=1456.102 E(IMPR)=220.604 E(VDW )=315.442 E(ELEC)=-16419.251 | | E(HARM)=0.000 E(CDIH)=11.901 E(NCS )=0.000 E(NOE )=22.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2561.246 E(kin)=6974.227 temperature=500.262 | | Etotal =-9535.473 grad(E)=36.210 E(BOND)=2650.947 E(ANGL)=2152.360 | | E(DIHE)=1454.629 E(IMPR)=212.747 E(VDW )=281.824 E(ELEC)=-16337.931 | | E(HARM)=0.000 E(CDIH)=17.350 E(NCS )=0.000 E(NOE )=32.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.990 E(kin)=43.085 temperature=3.090 | | Etotal =47.852 grad(E)=0.235 E(BOND)=39.474 E(ANGL)=31.129 | | E(DIHE)=5.389 E(IMPR)=6.472 E(VDW )=30.781 E(ELEC)=55.966 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=6.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2788.454 E(kin)=6960.218 temperature=499.257 | | Etotal =-9748.672 grad(E)=36.038 E(BOND)=2656.822 E(ANGL)=2176.880 | | E(DIHE)=1462.847 E(IMPR)=203.810 E(VDW )=445.040 E(ELEC)=-16742.956 | | E(HARM)=0.000 E(CDIH)=17.962 E(NCS )=0.000 E(NOE )=30.924 | | 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 1350 steps ----------------------- | E(kin)+E(total)=391.121 E(kin)=65.535 temperature=4.701 | | Etotal =368.707 grad(E)=0.529 E(BOND)=63.289 E(ANGL)=71.848 | | E(DIHE)=18.417 E(IMPR)=16.854 E(VDW )=192.636 E(ELEC)=465.244 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=7.434 | | 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 600114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2614.656 E(kin)=6934.375 temperature=497.404 | | Etotal =-9549.031 grad(E)=36.414 E(BOND)=2679.175 E(ANGL)=2180.201 | | E(DIHE)=1477.177 E(IMPR)=218.017 E(VDW )=454.076 E(ELEC)=-16602.970 | | E(HARM)=0.000 E(CDIH)=16.021 E(NCS )=0.000 E(NOE )=29.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2568.943 E(kin)=6973.512 temperature=500.211 | | Etotal =-9542.455 grad(E)=36.147 E(BOND)=2650.781 E(ANGL)=2169.290 | | E(DIHE)=1465.604 E(IMPR)=216.457 E(VDW )=405.326 E(ELEC)=-16499.976 | | E(HARM)=0.000 E(CDIH)=16.059 E(NCS )=0.000 E(NOE )=34.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.726 E(kin)=55.583 temperature=3.987 | | Etotal =65.613 grad(E)=0.261 E(BOND)=49.662 E(ANGL)=42.953 | | E(DIHE)=7.017 E(IMPR)=10.212 E(VDW )=45.984 E(ELEC)=96.256 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=5.300 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2780.614 E(kin)=6960.693 temperature=499.292 | | Etotal =-9741.307 grad(E)=36.042 E(BOND)=2656.607 E(ANGL)=2176.609 | | E(DIHE)=1462.945 E(IMPR)=204.261 E(VDW )=443.621 E(ELEC)=-16734.278 | | E(HARM)=0.000 E(CDIH)=17.894 E(NCS )=0.000 E(NOE )=31.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=386.300 E(kin)=65.252 temperature=4.681 | | Etotal =364.291 grad(E)=0.522 E(BOND)=62.863 E(ANGL)=71.033 | | E(DIHE)=18.141 E(IMPR)=16.826 E(VDW )=189.508 E(ELEC)=459.441 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=7.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2567.581 E(kin)=6930.011 temperature=497.091 | | Etotal =-9497.592 grad(E)=36.142 E(BOND)=2642.950 E(ANGL)=2213.964 | | E(DIHE)=1459.681 E(IMPR)=240.524 E(VDW )=284.474 E(ELEC)=-16384.852 | | E(HARM)=0.000 E(CDIH)=11.149 E(NCS )=0.000 E(NOE )=34.518 | | 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)=-2605.649 E(kin)=6964.124 temperature=499.538 | | Etotal =-9569.773 grad(E)=36.092 E(BOND)=2648.625 E(ANGL)=2174.717 | | E(DIHE)=1464.965 E(IMPR)=216.188 E(VDW )=439.513 E(ELEC)=-16565.780 | | E(HARM)=0.000 E(CDIH)=20.294 E(NCS )=0.000 E(NOE )=31.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.587 E(kin)=56.834 temperature=4.077 | | Etotal =71.745 grad(E)=0.355 E(BOND)=47.568 E(ANGL)=36.047 | | E(DIHE)=9.357 E(IMPR)=12.222 E(VDW )=66.187 E(ELEC)=61.677 | | E(HARM)=0.000 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=5.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2774.581 E(kin)=6960.811 temperature=499.300 | | Etotal =-9735.392 grad(E)=36.043 E(BOND)=2656.331 E(ANGL)=2176.544 | | E(DIHE)=1463.015 E(IMPR)=204.673 E(VDW )=443.480 E(ELEC)=-16728.467 | | E(HARM)=0.000 E(CDIH)=17.977 E(NCS )=0.000 E(NOE )=31.057 | | 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 1450 steps ----------------------- | E(kin)+E(total)=381.011 E(kin)=64.983 temperature=4.661 | | Etotal =359.568 grad(E)=0.518 E(BOND)=62.415 E(ANGL)=70.118 | | E(DIHE)=17.914 E(IMPR)=16.830 E(VDW )=186.618 E(ELEC)=452.641 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=7.340 | | 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 599845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2581.875 E(kin)=6957.062 temperature=499.031 | | Etotal =-9538.937 grad(E)=36.375 E(BOND)=2660.430 E(ANGL)=2195.007 | | E(DIHE)=1461.960 E(IMPR)=199.790 E(VDW )=310.264 E(ELEC)=-16417.118 | | E(HARM)=0.000 E(CDIH)=21.628 E(NCS )=0.000 E(NOE )=29.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2551.934 E(kin)=6974.398 temperature=500.275 | | Etotal =-9526.332 grad(E)=36.195 E(BOND)=2644.943 E(ANGL)=2190.549 | | E(DIHE)=1467.236 E(IMPR)=216.529 E(VDW )=324.848 E(ELEC)=-16418.190 | | E(HARM)=0.000 E(CDIH)=18.340 E(NCS )=0.000 E(NOE )=29.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.225 E(kin)=43.186 temperature=3.098 | | Etotal =56.466 grad(E)=0.195 E(BOND)=37.024 E(ANGL)=42.929 | | E(DIHE)=10.023 E(IMPR)=11.570 E(VDW )=29.059 E(ELEC)=35.589 | | E(HARM)=0.000 E(CDIH)=4.167 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2767.159 E(kin)=6961.264 temperature=499.333 | | Etotal =-9728.423 grad(E)=36.049 E(BOND)=2655.952 E(ANGL)=2177.010 | | E(DIHE)=1463.155 E(IMPR)=205.068 E(VDW )=439.525 E(ELEC)=-16718.125 | | E(HARM)=0.000 E(CDIH)=17.989 E(NCS )=0.000 E(NOE )=31.002 | | 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 1500 steps ----------------------- | E(kin)+E(total)=376.801 E(kin)=64.422 temperature=4.621 | | Etotal =355.660 grad(E)=0.511 E(BOND)=61.771 E(ANGL)=69.430 | | E(DIHE)=17.724 E(IMPR)=16.817 E(VDW )=184.789 E(ELEC)=448.552 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=7.358 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 599978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2521.362 E(kin)=6922.832 temperature=496.576 | | Etotal =-9444.194 grad(E)=36.230 E(BOND)=2702.738 E(ANGL)=2149.489 | | E(DIHE)=1462.886 E(IMPR)=204.791 E(VDW )=305.584 E(ELEC)=-16302.273 | | E(HARM)=0.000 E(CDIH)=9.052 E(NCS )=0.000 E(NOE )=23.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2565.449 E(kin)=6961.519 temperature=499.351 | | Etotal =-9526.968 grad(E)=36.186 E(BOND)=2642.693 E(ANGL)=2173.610 | | E(DIHE)=1459.078 E(IMPR)=208.293 E(VDW )=330.222 E(ELEC)=-16388.645 | | E(HARM)=0.000 E(CDIH)=19.326 E(NCS )=0.000 E(NOE )=28.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.240 E(kin)=43.016 temperature=3.086 | | Etotal =50.501 grad(E)=0.355 E(BOND)=36.023 E(ANGL)=40.146 | | E(DIHE)=6.229 E(IMPR)=4.784 E(VDW )=27.033 E(ELEC)=62.638 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=5.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2760.653 E(kin)=6961.272 temperature=499.333 | | Etotal =-9721.925 grad(E)=36.053 E(BOND)=2655.524 E(ANGL)=2176.901 | | E(DIHE)=1463.024 E(IMPR)=205.172 E(VDW )=436.000 E(ELEC)=-16707.496 | | E(HARM)=0.000 E(CDIH)=18.032 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 1550 steps ----------------------- | E(kin)+E(total)=372.403 E(kin)=63.844 temperature=4.580 | | Etotal =351.799 grad(E)=0.507 E(BOND)=61.155 E(ANGL)=68.683 | | E(DIHE)=17.486 E(IMPR)=16.575 E(VDW )=182.872 E(ELEC)=445.223 | | E(HARM)=0.000 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=7.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2523.775 E(kin)=6997.656 temperature=501.943 | | Etotal =-9521.431 grad(E)=36.050 E(BOND)=2618.436 E(ANGL)=2202.650 | | E(DIHE)=1451.428 E(IMPR)=226.591 E(VDW )=352.357 E(ELEC)=-16415.559 | | E(HARM)=0.000 E(CDIH)=13.759 E(NCS )=0.000 E(NOE )=28.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2480.824 E(kin)=6973.035 temperature=500.177 | | Etotal =-9453.859 grad(E)=36.247 E(BOND)=2646.440 E(ANGL)=2136.732 | | E(DIHE)=1472.601 E(IMPR)=210.836 E(VDW )=347.549 E(ELEC)=-16312.849 | | E(HARM)=0.000 E(CDIH)=15.700 E(NCS )=0.000 E(NOE )=29.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.615 E(kin)=47.455 temperature=3.404 | | Etotal =51.085 grad(E)=0.249 E(BOND)=50.352 E(ANGL)=46.835 | | E(DIHE)=5.167 E(IMPR)=10.002 E(VDW )=19.303 E(ELEC)=40.605 | | E(HARM)=0.000 E(CDIH)=5.208 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 1600 steps ----------------------------- | E(kin)+E(total)=-2751.908 E(kin)=6961.640 temperature=499.359 | | Etotal =-9713.548 grad(E)=36.059 E(BOND)=2655.240 E(ANGL)=2175.645 | | E(DIHE)=1463.323 E(IMPR)=205.349 E(VDW )=433.235 E(ELEC)=-16695.164 | | E(HARM)=0.000 E(CDIH)=17.959 E(NCS )=0.000 E(NOE )=30.864 | | 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 1600 steps ----------------------- | E(kin)+E(total)=369.781 E(kin)=63.429 temperature=4.550 | | Etotal =349.502 grad(E)=0.502 E(BOND)=60.867 E(ANGL)=68.464 | | E(DIHE)=17.315 E(IMPR)=16.439 E(VDW )=180.681 E(ELEC)=443.617 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=7.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2549.183 E(kin)=6946.941 temperature=498.305 | | Etotal =-9496.124 grad(E)=36.144 E(BOND)=2644.737 E(ANGL)=2220.879 | | E(DIHE)=1443.635 E(IMPR)=206.924 E(VDW )=339.745 E(ELEC)=-16409.361 | | E(HARM)=0.000 E(CDIH)=23.811 E(NCS )=0.000 E(NOE )=33.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2546.266 E(kin)=6972.397 temperature=500.131 | | Etotal =-9518.663 grad(E)=36.145 E(BOND)=2630.362 E(ANGL)=2190.315 | | E(DIHE)=1454.793 E(IMPR)=212.774 E(VDW )=378.221 E(ELEC)=-16437.771 | | E(HARM)=0.000 E(CDIH)=17.326 E(NCS )=0.000 E(NOE )=35.317 | | 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)=26.162 E(kin)=44.463 temperature=3.189 | | Etotal =49.105 grad(E)=0.268 E(BOND)=52.415 E(ANGL)=30.398 | | E(DIHE)=16.338 E(IMPR)=6.647 E(VDW )=23.398 E(ELEC)=57.682 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=3.161 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2745.676 E(kin)=6961.966 temperature=499.383 | | Etotal =-9707.642 grad(E)=36.062 E(BOND)=2654.486 E(ANGL)=2176.090 | | E(DIHE)=1463.065 E(IMPR)=205.574 E(VDW )=431.568 E(ELEC)=-16687.364 | | E(HARM)=0.000 E(CDIH)=17.940 E(NCS )=0.000 E(NOE )=30.999 | | 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 1650 steps ----------------------- | E(kin)+E(total)=365.866 E(kin)=62.965 temperature=4.516 | | Etotal =345.889 grad(E)=0.497 E(BOND)=60.778 E(ANGL)=67.673 | | E(DIHE)=17.348 E(IMPR)=16.280 E(VDW )=178.218 E(ELEC)=439.181 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=7.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2455.075 E(kin)=7068.327 temperature=507.012 | | Etotal =-9523.401 grad(E)=35.736 E(BOND)=2499.498 E(ANGL)=2221.700 | | E(DIHE)=1442.715 E(IMPR)=222.285 E(VDW )=344.541 E(ELEC)=-16300.327 | | E(HARM)=0.000 E(CDIH)=14.732 E(NCS )=0.000 E(NOE )=31.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2531.300 E(kin)=6961.064 temperature=499.318 | | Etotal =-9492.365 grad(E)=36.061 E(BOND)=2625.008 E(ANGL)=2163.408 | | E(DIHE)=1444.904 E(IMPR)=214.481 E(VDW )=332.688 E(ELEC)=-16326.801 | | E(HARM)=0.000 E(CDIH)=17.952 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.354 E(kin)=47.383 temperature=3.399 | | Etotal =58.260 grad(E)=0.233 E(BOND)=45.480 E(ANGL)=32.988 | | E(DIHE)=9.448 E(IMPR)=5.677 E(VDW )=43.271 E(ELEC)=45.563 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=3.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2739.371 E(kin)=6961.939 temperature=499.381 | | Etotal =-9701.310 grad(E)=36.062 E(BOND)=2653.619 E(ANGL)=2175.717 | | E(DIHE)=1462.531 E(IMPR)=205.836 E(VDW )=428.660 E(ELEC)=-16676.759 | | E(HARM)=0.000 E(CDIH)=17.940 E(NCS )=0.000 E(NOE )=31.146 | | 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 1700 steps ----------------------- | E(kin)+E(total)=362.301 E(kin)=62.562 temperature=4.488 | | Etotal =342.846 grad(E)=0.491 E(BOND)=60.588 E(ANGL)=66.944 | | E(DIHE)=17.440 E(IMPR)=16.138 E(VDW )=176.527 E(ELEC)=437.012 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=7.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2523.876 E(kin)=6952.778 temperature=498.724 | | Etotal =-9476.654 grad(E)=35.719 E(BOND)=2596.988 E(ANGL)=2155.692 | | E(DIHE)=1461.303 E(IMPR)=225.389 E(VDW )=388.433 E(ELEC)=-16356.094 | | E(HARM)=0.000 E(CDIH)=24.196 E(NCS )=0.000 E(NOE )=27.439 | | 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)=-2569.789 E(kin)=6976.173 temperature=500.402 | | Etotal =-9545.962 grad(E)=36.040 E(BOND)=2620.515 E(ANGL)=2157.899 | | E(DIHE)=1458.725 E(IMPR)=216.294 E(VDW )=369.536 E(ELEC)=-16420.024 | | E(HARM)=0.000 E(CDIH)=18.503 E(NCS )=0.000 E(NOE )=32.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.859 E(kin)=63.578 temperature=4.560 | | Etotal =68.117 grad(E)=0.294 E(BOND)=58.211 E(ANGL)=40.623 | | E(DIHE)=13.081 E(IMPR)=6.251 E(VDW )=17.449 E(ELEC)=45.006 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=5.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2734.526 E(kin)=6962.346 temperature=499.410 | | Etotal =-9696.872 grad(E)=36.061 E(BOND)=2652.673 E(ANGL)=2175.208 | | E(DIHE)=1462.422 E(IMPR)=206.135 E(VDW )=426.971 E(ELEC)=-16669.424 | | E(HARM)=0.000 E(CDIH)=17.956 E(NCS )=0.000 E(NOE )=31.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=358.291 E(kin)=62.636 temperature=4.493 | | Etotal =339.098 grad(E)=0.487 E(BOND)=60.773 E(ANGL)=66.403 | | E(DIHE)=17.342 E(IMPR)=16.036 E(VDW )=174.291 E(ELEC)=432.909 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=7.145 | | 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 603203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2593.304 E(kin)=7115.634 temperature=510.405 | | Etotal =-9708.938 grad(E)=35.199 E(BOND)=2528.849 E(ANGL)=2063.275 | | E(DIHE)=1451.845 E(IMPR)=212.204 E(VDW )=372.700 E(ELEC)=-16382.821 | | E(HARM)=0.000 E(CDIH)=20.657 E(NCS )=0.000 E(NOE )=24.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2519.304 E(kin)=6982.901 temperature=500.885 | | Etotal =-9502.205 grad(E)=36.050 E(BOND)=2613.884 E(ANGL)=2185.259 | | E(DIHE)=1456.383 E(IMPR)=216.341 E(VDW )=386.897 E(ELEC)=-16406.682 | | E(HARM)=0.000 E(CDIH)=18.352 E(NCS )=0.000 E(NOE )=27.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.413 E(kin)=56.010 temperature=4.018 | | Etotal =72.703 grad(E)=0.339 E(BOND)=45.476 E(ANGL)=54.820 | | E(DIHE)=10.396 E(IMPR)=9.092 E(VDW )=16.770 E(ELEC)=32.529 | | E(HARM)=0.000 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=3.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2728.548 E(kin)=6962.917 temperature=499.451 | | Etotal =-9691.464 grad(E)=36.061 E(BOND)=2651.596 E(ANGL)=2175.487 | | E(DIHE)=1462.254 E(IMPR)=206.418 E(VDW )=425.858 E(ELEC)=-16662.125 | | E(HARM)=0.000 E(CDIH)=17.967 E(NCS )=0.000 E(NOE )=31.081 | | 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 1800 steps ----------------------- | E(kin)+E(total)=355.110 E(kin)=62.553 temperature=4.487 | | Etotal =336.101 grad(E)=0.483 E(BOND)=60.735 E(ANGL)=66.130 | | E(DIHE)=17.216 E(IMPR)=15.973 E(VDW )=172.002 E(ELEC)=429.066 | | E(HARM)=0.000 E(CDIH)=5.085 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 | ------------------------------------------------------------------------------- NBONDS: found 604136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2606.697 E(kin)=6990.175 temperature=501.406 | | Etotal =-9596.872 grad(E)=36.115 E(BOND)=2575.498 E(ANGL)=2112.848 | | E(DIHE)=1458.568 E(IMPR)=212.124 E(VDW )=383.468 E(ELEC)=-16394.087 | | E(HARM)=0.000 E(CDIH)=20.307 E(NCS )=0.000 E(NOE )=34.402 | | 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)=-2600.309 E(kin)=6971.448 temperature=500.063 | | Etotal =-9571.757 grad(E)=35.939 E(BOND)=2602.035 E(ANGL)=2152.461 | | E(DIHE)=1456.399 E(IMPR)=220.255 E(VDW )=365.680 E(ELEC)=-16419.581 | | E(HARM)=0.000 E(CDIH)=19.421 E(NCS )=0.000 E(NOE )=31.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.361 E(kin)=46.323 temperature=3.323 | | Etotal =53.122 grad(E)=0.396 E(BOND)=40.643 E(ANGL)=40.969 | | E(DIHE)=6.592 E(IMPR)=6.711 E(VDW )=26.050 E(ELEC)=40.700 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=6.165 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2725.082 E(kin)=6963.147 temperature=499.468 | | Etotal =-9688.229 grad(E)=36.057 E(BOND)=2650.256 E(ANGL)=2174.865 | | E(DIHE)=1462.096 E(IMPR)=206.792 E(VDW )=424.231 E(ELEC)=-16655.570 | | E(HARM)=0.000 E(CDIH)=18.006 E(NCS )=0.000 E(NOE )=31.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=350.921 E(kin)=62.186 temperature=4.461 | | Etotal =332.210 grad(E)=0.482 E(BOND)=60.814 E(ANGL)=65.683 | | E(DIHE)=17.043 E(IMPR)=15.952 E(VDW )=169.996 E(ELEC)=425.105 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=7.070 | | 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 604817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2637.193 E(kin)=6949.532 temperature=498.491 | | Etotal =-9586.725 grad(E)=36.099 E(BOND)=2571.629 E(ANGL)=2179.914 | | E(DIHE)=1432.027 E(IMPR)=222.004 E(VDW )=359.677 E(ELEC)=-16391.619 | | E(HARM)=0.000 E(CDIH)=15.783 E(NCS )=0.000 E(NOE )=23.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2617.498 E(kin)=6973.153 temperature=500.185 | | Etotal =-9590.651 grad(E)=35.934 E(BOND)=2598.047 E(ANGL)=2145.791 | | E(DIHE)=1441.828 E(IMPR)=214.286 E(VDW )=347.660 E(ELEC)=-16385.099 | | E(HARM)=0.000 E(CDIH)=17.697 E(NCS )=0.000 E(NOE )=29.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.239 E(kin)=39.244 temperature=2.815 | | Etotal =43.213 grad(E)=0.253 E(BOND)=44.022 E(ANGL)=47.201 | | E(DIHE)=6.383 E(IMPR)=5.120 E(VDW )=31.728 E(ELEC)=56.396 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=3.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2722.251 E(kin)=6963.411 temperature=499.487 | | Etotal =-9685.661 grad(E)=36.054 E(BOND)=2648.882 E(ANGL)=2174.100 | | E(DIHE)=1461.562 E(IMPR)=206.989 E(VDW )=422.216 E(ELEC)=-16648.453 | | E(HARM)=0.000 E(CDIH)=17.998 E(NCS )=0.000 E(NOE )=31.043 | | 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 1900 steps ----------------------- | E(kin)+E(total)=346.718 E(kin)=61.712 temperature=4.427 | | Etotal =328.257 grad(E)=0.477 E(BOND)=61.007 E(ANGL)=65.429 | | E(DIHE)=17.158 E(IMPR)=15.809 E(VDW )=168.270 E(ELEC)=421.801 | | E(HARM)=0.000 E(CDIH)=5.112 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 606171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2570.568 E(kin)=6903.399 temperature=495.182 | | Etotal =-9473.967 grad(E)=36.272 E(BOND)=2608.426 E(ANGL)=2216.208 | | E(DIHE)=1438.537 E(IMPR)=220.648 E(VDW )=342.846 E(ELEC)=-16354.253 | | E(HARM)=0.000 E(CDIH)=19.874 E(NCS )=0.000 E(NOE )=33.746 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2566.973 E(kin)=6962.113 temperature=499.393 | | Etotal =-9529.086 grad(E)=35.951 E(BOND)=2598.278 E(ANGL)=2187.283 | | E(DIHE)=1441.669 E(IMPR)=213.453 E(VDW )=295.439 E(ELEC)=-16313.458 | | E(HARM)=0.000 E(CDIH)=20.149 E(NCS )=0.000 E(NOE )=28.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.451 E(kin)=51.861 temperature=3.720 | | Etotal =54.025 grad(E)=0.234 E(BOND)=43.311 E(ANGL)=38.624 | | E(DIHE)=8.390 E(IMPR)=7.533 E(VDW )=22.652 E(ELEC)=44.163 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=7.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2718.269 E(kin)=6963.377 temperature=499.484 | | Etotal =-9681.647 grad(E)=36.051 E(BOND)=2647.585 E(ANGL)=2174.438 | | E(DIHE)=1461.052 E(IMPR)=207.155 E(VDW )=418.966 E(ELEC)=-16639.863 | | E(HARM)=0.000 E(CDIH)=18.053 E(NCS )=0.000 E(NOE )=30.967 | | 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 1950 steps ----------------------- | E(kin)+E(total)=343.173 E(kin)=61.480 temperature=4.410 | | Etotal =325.080 grad(E)=0.473 E(BOND)=61.143 E(ANGL)=64.914 | | E(DIHE)=17.279 E(IMPR)=15.684 E(VDW )=167.342 E(ELEC)=419.772 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=7.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2477.918 E(kin)=6940.661 temperature=497.855 | | Etotal =-9418.579 grad(E)=36.583 E(BOND)=2662.746 E(ANGL)=2198.710 | | E(DIHE)=1479.869 E(IMPR)=214.139 E(VDW )=442.652 E(ELEC)=-16456.681 | | E(HARM)=0.000 E(CDIH)=14.979 E(NCS )=0.000 E(NOE )=25.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2492.706 E(kin)=6960.719 temperature=499.293 | | Etotal =-9453.425 grad(E)=35.988 E(BOND)=2613.167 E(ANGL)=2180.412 | | E(DIHE)=1467.770 E(IMPR)=216.390 E(VDW )=343.832 E(ELEC)=-16324.137 | | E(HARM)=0.000 E(CDIH)=17.040 E(NCS )=0.000 E(NOE )=32.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.894 E(kin)=45.671 temperature=3.276 | | Etotal =51.051 grad(E)=0.285 E(BOND)=42.780 E(ANGL)=41.886 | | E(DIHE)=15.462 E(IMPR)=5.830 E(VDW )=37.425 E(ELEC)=50.780 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=11.882 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2712.630 E(kin)=6963.311 temperature=499.479 | | Etotal =-9675.941 grad(E)=36.050 E(BOND)=2646.724 E(ANGL)=2174.587 | | E(DIHE)=1461.220 E(IMPR)=207.386 E(VDW )=417.087 E(ELEC)=-16631.970 | | E(HARM)=0.000 E(CDIH)=18.028 E(NCS )=0.000 E(NOE )=30.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=340.734 E(kin)=61.136 temperature=4.385 | | Etotal =323.063 grad(E)=0.469 E(BOND)=60.989 E(ANGL)=64.445 | | E(DIHE)=17.267 E(IMPR)=15.581 E(VDW )=165.759 E(ELEC)=417.489 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=7.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4677 SELRPN: 0 atoms have been selected out of 4677 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.05526 -0.01397 -0.01529 ang. mom. [amu A/ps] : -52627.30037 392732.12899 -13304.79864 kin. ener. [Kcal/mol] : 0.97330 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/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 12397 exclusions, 4287 interactions(1-4) and 8110 GB exclusions NBONDS: found 607797 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)=17.661 E(kin)=7026.595 temperature=504.019 | | Etotal =-7008.934 grad(E)=47.279 E(BOND)=3943.141 E(ANGL)=2255.726 | | E(DIHE)=2466.449 E(IMPR)=299.795 E(VDW )=442.652 E(ELEC)=-16456.681 | | E(HARM)=0.000 E(CDIH)=14.979 E(NCS )=0.000 E(NOE )=25.006 | | 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 607728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1488.485 E(kin)=6969.759 temperature=499.942 | | Etotal =-8458.243 grad(E)=41.039 E(BOND)=2776.735 E(ANGL)=2166.422 | | E(DIHE)=2313.993 E(IMPR)=269.517 E(VDW )=278.477 E(ELEC)=-16316.455 | | E(HARM)=0.000 E(CDIH)=19.863 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1148.576 E(kin)=7145.706 temperature=512.563 | | Etotal =-8294.282 grad(E)=41.025 E(BOND)=2832.289 E(ANGL)=2125.595 | | E(DIHE)=2370.947 E(IMPR)=285.856 E(VDW )=377.637 E(ELEC)=-16338.597 | | E(HARM)=0.000 E(CDIH)=18.222 E(NCS )=0.000 E(NOE )=33.769 | | 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)=355.141 E(kin)=255.387 temperature=18.319 | | Etotal =223.355 grad(E)=1.417 E(BOND)=149.966 E(ANGL)=79.160 | | E(DIHE)=39.099 E(IMPR)=17.910 E(VDW )=59.394 E(ELEC)=50.305 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=6.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1403.257 E(kin)=6912.837 temperature=495.859 | | Etotal =-8316.094 grad(E)=40.841 E(BOND)=2764.868 E(ANGL)=2183.154 | | E(DIHE)=2320.415 E(IMPR)=276.689 E(VDW )=296.749 E(ELEC)=-16201.324 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=37.853 | | 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)=-1508.477 E(kin)=6959.293 temperature=499.191 | | Etotal =-8467.770 grad(E)=40.341 E(BOND)=2736.911 E(ANGL)=2087.067 | | E(DIHE)=2316.508 E(IMPR)=280.741 E(VDW )=307.267 E(ELEC)=-16246.761 | | E(HARM)=0.000 E(CDIH)=18.942 E(NCS )=0.000 E(NOE )=31.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.428 E(kin)=68.980 temperature=4.948 | | Etotal =90.658 grad(E)=0.342 E(BOND)=57.314 E(ANGL)=53.988 | | E(DIHE)=8.995 E(IMPR)=7.868 E(VDW )=19.139 E(ELEC)=45.767 | | E(HARM)=0.000 E(CDIH)=6.231 E(NCS )=0.000 E(NOE )=5.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1328.527 E(kin)=7052.499 temperature=505.877 | | Etotal =-8381.026 grad(E)=40.683 E(BOND)=2784.600 E(ANGL)=2106.331 | | E(DIHE)=2343.728 E(IMPR)=283.298 E(VDW )=342.452 E(ELEC)=-16292.679 | | E(HARM)=0.000 E(CDIH)=18.582 E(NCS )=0.000 E(NOE )=32.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=311.074 E(kin)=208.992 temperature=14.991 | | Etotal =191.253 grad(E)=1.086 E(BOND)=123.132 E(ANGL)=70.439 | | E(DIHE)=39.316 E(IMPR)=14.067 E(VDW )=56.435 E(ELEC)=66.491 | | E(HARM)=0.000 E(CDIH)=5.337 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 | ------------------------------------------------------------------------------- NBONDS: found 605181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1483.135 E(kin)=7017.103 temperature=503.338 | | Etotal =-8500.238 grad(E)=40.370 E(BOND)=2652.640 E(ANGL)=2130.785 | | E(DIHE)=2300.027 E(IMPR)=274.116 E(VDW )=358.923 E(ELEC)=-16278.345 | | E(HARM)=0.000 E(CDIH)=15.447 E(NCS )=0.000 E(NOE )=46.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1462.772 E(kin)=6982.784 temperature=500.876 | | Etotal =-8445.555 grad(E)=40.273 E(BOND)=2734.763 E(ANGL)=2140.009 | | E(DIHE)=2297.000 E(IMPR)=279.848 E(VDW )=301.907 E(ELEC)=-16249.732 | | E(HARM)=0.000 E(CDIH)=15.170 E(NCS )=0.000 E(NOE )=35.480 | | 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)=40.319 E(kin)=72.220 temperature=5.180 | | Etotal =78.671 grad(E)=0.435 E(BOND)=59.850 E(ANGL)=52.488 | | E(DIHE)=13.688 E(IMPR)=6.572 E(VDW )=30.141 E(ELEC)=31.862 | | E(HARM)=0.000 E(CDIH)=4.235 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)=-1373.275 E(kin)=7029.261 temperature=504.210 | | Etotal =-8402.536 grad(E)=40.547 E(BOND)=2767.988 E(ANGL)=2117.557 | | E(DIHE)=2328.152 E(IMPR)=282.148 E(VDW )=328.937 E(ELEC)=-16278.364 | | E(HARM)=0.000 E(CDIH)=17.445 E(NCS )=0.000 E(NOE )=33.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=262.789 E(kin)=178.710 temperature=12.819 | | Etotal =165.449 grad(E)=0.942 E(BOND)=108.874 E(ANGL)=66.919 | | E(DIHE)=39.726 E(IMPR)=12.205 E(VDW )=52.834 E(ELEC)=60.792 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=5.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1486.825 E(kin)=6959.127 temperature=499.179 | | Etotal =-8445.951 grad(E)=40.202 E(BOND)=2654.804 E(ANGL)=2062.703 | | E(DIHE)=2332.736 E(IMPR)=237.706 E(VDW )=336.105 E(ELEC)=-16119.270 | | E(HARM)=0.000 E(CDIH)=19.728 E(NCS )=0.000 E(NOE )=29.537 | | 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)=-1514.471 E(kin)=6970.348 temperature=499.984 | | Etotal =-8484.818 grad(E)=40.115 E(BOND)=2714.275 E(ANGL)=2093.290 | | E(DIHE)=2313.557 E(IMPR)=259.482 E(VDW )=330.462 E(ELEC)=-16251.201 | | E(HARM)=0.000 E(CDIH)=15.520 E(NCS )=0.000 E(NOE )=39.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.896 E(kin)=77.736 temperature=5.576 | | Etotal =84.870 grad(E)=0.681 E(BOND)=66.496 E(ANGL)=44.940 | | E(DIHE)=7.047 E(IMPR)=9.647 E(VDW )=39.208 E(ELEC)=50.291 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=6.316 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1408.574 E(kin)=7014.532 temperature=503.153 | | Etotal =-8423.107 grad(E)=40.439 E(BOND)=2754.560 E(ANGL)=2111.490 | | E(DIHE)=2324.503 E(IMPR)=276.482 E(VDW )=329.318 E(ELEC)=-16271.573 | | E(HARM)=0.000 E(CDIH)=16.963 E(NCS )=0.000 E(NOE )=35.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=235.906 E(kin)=161.599 temperature=11.592 | | Etotal =153.624 grad(E)=0.903 E(BOND)=102.648 E(ANGL)=63.039 | | E(DIHE)=35.156 E(IMPR)=15.209 E(VDW )=49.783 E(ELEC)=59.518 | | E(HARM)=0.000 E(CDIH)=5.083 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : -0.00629 0.05544 -0.01276 ang. mom. [amu A/ps] : -60982.63552 3981.42851-159321.77262 kin. ener. [Kcal/mol] : 0.91547 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1813.679 E(kin)=6542.901 temperature=469.323 | | Etotal =-8356.580 grad(E)=39.478 E(BOND)=2593.155 E(ANGL)=2118.641 | | E(DIHE)=2332.736 E(IMPR)=332.788 E(VDW )=336.105 E(ELEC)=-16119.270 | | E(HARM)=0.000 E(CDIH)=19.728 E(NCS )=0.000 E(NOE )=29.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2126.127 E(kin)=6601.942 temperature=473.558 | | Etotal =-8728.070 grad(E)=37.627 E(BOND)=2347.656 E(ANGL)=2035.156 | | E(DIHE)=2269.761 E(IMPR)=311.477 E(VDW )=332.072 E(ELEC)=-16077.590 | | E(HARM)=0.000 E(CDIH)=13.273 E(NCS )=0.000 E(NOE )=40.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2103.643 E(kin)=6659.211 temperature=477.666 | | Etotal =-8762.854 grad(E)=37.137 E(BOND)=2402.211 E(ANGL)=1984.733 | | E(DIHE)=2283.663 E(IMPR)=309.362 E(VDW )=336.005 E(ELEC)=-16132.080 | | E(HARM)=0.000 E(CDIH)=17.163 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)=81.194 E(kin)=100.050 temperature=7.177 | | Etotal =80.744 grad(E)=0.629 E(BOND)=70.887 E(ANGL)=46.415 | | E(DIHE)=22.369 E(IMPR)=8.491 E(VDW )=29.909 E(ELEC)=45.103 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=3.527 | | 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 601845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2107.161 E(kin)=6549.306 temperature=469.783 | | Etotal =-8656.467 grad(E)=37.458 E(BOND)=2367.192 E(ANGL)=1958.316 | | E(DIHE)=2280.213 E(IMPR)=288.168 E(VDW )=282.200 E(ELEC)=-15887.873 | | E(HARM)=0.000 E(CDIH)=15.634 E(NCS )=0.000 E(NOE )=39.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2178.709 E(kin)=6617.362 temperature=474.664 | | Etotal =-8796.071 grad(E)=37.093 E(BOND)=2390.505 E(ANGL)=1964.558 | | E(DIHE)=2273.890 E(IMPR)=306.387 E(VDW )=299.300 E(ELEC)=-16084.875 | | E(HARM)=0.000 E(CDIH)=18.335 E(NCS )=0.000 E(NOE )=35.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.236 E(kin)=59.141 temperature=4.242 | | Etotal =69.295 grad(E)=0.371 E(BOND)=45.688 E(ANGL)=35.465 | | E(DIHE)=10.400 E(IMPR)=11.020 E(VDW )=17.013 E(ELEC)=72.777 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=5.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2141.176 E(kin)=6638.287 temperature=476.165 | | Etotal =-8779.463 grad(E)=37.115 E(BOND)=2396.358 E(ANGL)=1974.645 | | E(DIHE)=2278.777 E(IMPR)=307.875 E(VDW )=317.652 E(ELEC)=-16108.477 | | E(HARM)=0.000 E(CDIH)=17.749 E(NCS )=0.000 E(NOE )=35.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=72.062 E(kin)=84.804 temperature=6.083 | | Etotal =77.049 grad(E)=0.517 E(BOND)=59.920 E(ANGL)=42.518 | | E(DIHE)=18.115 E(IMPR)=9.949 E(VDW )=30.477 E(ELEC)=64.980 | | E(HARM)=0.000 E(CDIH)=4.842 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 601647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2131.025 E(kin)=6570.771 temperature=471.322 | | Etotal =-8701.796 grad(E)=37.534 E(BOND)=2403.325 E(ANGL)=1950.927 | | E(DIHE)=2292.861 E(IMPR)=289.380 E(VDW )=336.334 E(ELEC)=-16017.317 | | E(HARM)=0.000 E(CDIH)=14.978 E(NCS )=0.000 E(NOE )=27.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2146.684 E(kin)=6626.720 temperature=475.336 | | Etotal =-8773.404 grad(E)=37.131 E(BOND)=2387.459 E(ANGL)=1947.445 | | E(DIHE)=2280.825 E(IMPR)=288.507 E(VDW )=285.483 E(ELEC)=-16021.039 | | E(HARM)=0.000 E(CDIH)=19.493 E(NCS )=0.000 E(NOE )=38.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.007 E(kin)=52.682 temperature=3.779 | | Etotal =64.277 grad(E)=0.380 E(BOND)=36.959 E(ANGL)=28.500 | | E(DIHE)=8.313 E(IMPR)=8.983 E(VDW )=28.341 E(ELEC)=61.530 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=7.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2143.012 E(kin)=6634.431 temperature=475.889 | | Etotal =-8777.443 grad(E)=37.120 E(BOND)=2393.392 E(ANGL)=1965.579 | | E(DIHE)=2279.460 E(IMPR)=301.419 E(VDW )=306.929 E(ELEC)=-16079.331 | | E(HARM)=0.000 E(CDIH)=18.330 E(NCS )=0.000 E(NOE )=36.780 | | 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 150 steps ----------------------- | E(kin)+E(total)=63.915 E(kin)=75.824 temperature=5.439 | | Etotal =73.096 grad(E)=0.476 E(BOND)=53.540 E(ANGL)=40.501 | | E(DIHE)=15.580 E(IMPR)=13.276 E(VDW )=33.420 E(ELEC)=76.000 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=6.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2225.839 E(kin)=6652.834 temperature=477.209 | | Etotal =-8878.673 grad(E)=36.869 E(BOND)=2395.097 E(ANGL)=1941.727 | | E(DIHE)=2302.946 E(IMPR)=286.846 E(VDW )=294.442 E(ELEC)=-16147.501 | | E(HARM)=0.000 E(CDIH)=18.285 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2128.620 E(kin)=6635.054 temperature=475.933 | | Etotal =-8763.675 grad(E)=37.117 E(BOND)=2395.370 E(ANGL)=1944.963 | | E(DIHE)=2305.842 E(IMPR)=287.739 E(VDW )=311.880 E(ELEC)=-16060.823 | | E(HARM)=0.000 E(CDIH)=20.973 E(NCS )=0.000 E(NOE )=30.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.909 E(kin)=47.723 temperature=3.423 | | Etotal =67.201 grad(E)=0.325 E(BOND)=43.849 E(ANGL)=35.201 | | E(DIHE)=11.089 E(IMPR)=4.799 E(VDW )=20.659 E(ELEC)=51.030 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=4.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2139.414 E(kin)=6634.587 temperature=475.900 | | Etotal =-8774.001 grad(E)=37.119 E(BOND)=2393.886 E(ANGL)=1960.425 | | E(DIHE)=2286.055 E(IMPR)=297.999 E(VDW )=308.167 E(ELEC)=-16074.704 | | E(HARM)=0.000 E(CDIH)=18.991 E(NCS )=0.000 E(NOE )=35.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=58.082 E(kin)=69.867 temperature=5.012 | | Etotal =71.915 grad(E)=0.443 E(BOND)=51.296 E(ANGL)=40.246 | | E(DIHE)=18.528 E(IMPR)=13.154 E(VDW )=30.806 E(ELEC)=71.044 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=6.400 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.05964 0.02181 0.07417 ang. mom. [amu A/ps] :-106064.41784 74953.34525-212909.80243 kin. ener. [Kcal/mol] : 2.66431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2509.075 E(kin)=6251.404 temperature=448.414 | | Etotal =-8760.479 grad(E)=36.336 E(BOND)=2344.823 E(ANGL)=1995.456 | | E(DIHE)=2302.946 E(IMPR)=401.585 E(VDW )=294.442 E(ELEC)=-16147.501 | | E(HARM)=0.000 E(CDIH)=18.285 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 | ------------------------------------------------------------------------------- NBONDS: found 600254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2819.681 E(kin)=6258.444 temperature=448.919 | | Etotal =-9078.125 grad(E)=34.883 E(BOND)=2215.370 E(ANGL)=1873.986 | | E(DIHE)=2282.260 E(IMPR)=332.412 E(VDW )=364.289 E(ELEC)=-16204.987 | | E(HARM)=0.000 E(CDIH)=13.350 E(NCS )=0.000 E(NOE )=45.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2794.647 E(kin)=6309.846 temperature=452.606 | | Etotal =-9104.493 grad(E)=34.576 E(BOND)=2207.017 E(ANGL)=1852.467 | | E(DIHE)=2292.459 E(IMPR)=339.837 E(VDW )=347.145 E(ELEC)=-16193.297 | | E(HARM)=0.000 E(CDIH)=15.251 E(NCS )=0.000 E(NOE )=34.629 | | 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)=99.028 E(kin)=72.420 temperature=5.195 | | Etotal =72.324 grad(E)=0.442 E(BOND)=49.233 E(ANGL)=38.252 | | E(DIHE)=8.481 E(IMPR)=19.500 E(VDW )=23.620 E(ELEC)=51.222 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=6.238 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2891.592 E(kin)=6257.100 temperature=448.823 | | Etotal =-9148.692 grad(E)=34.828 E(BOND)=2217.023 E(ANGL)=1817.294 | | E(DIHE)=2274.558 E(IMPR)=334.631 E(VDW )=280.439 E(ELEC)=-16125.745 | | E(HARM)=0.000 E(CDIH)=16.208 E(NCS )=0.000 E(NOE )=36.900 | | 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)=-2830.334 E(kin)=6283.770 temperature=450.736 | | Etotal =-9114.104 grad(E)=34.519 E(BOND)=2185.182 E(ANGL)=1839.553 | | E(DIHE)=2284.942 E(IMPR)=328.809 E(VDW )=318.002 E(ELEC)=-16127.188 | | E(HARM)=0.000 E(CDIH)=23.307 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.962 E(kin)=48.538 temperature=3.482 | | Etotal =62.869 grad(E)=0.373 E(BOND)=39.011 E(ANGL)=39.229 | | E(DIHE)=13.488 E(IMPR)=5.287 E(VDW )=23.782 E(ELEC)=40.808 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=8.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2812.491 E(kin)=6296.808 temperature=451.671 | | Etotal =-9109.298 grad(E)=34.548 E(BOND)=2196.099 E(ANGL)=1846.010 | | E(DIHE)=2288.701 E(IMPR)=334.323 E(VDW )=332.573 E(ELEC)=-16160.242 | | E(HARM)=0.000 E(CDIH)=19.279 E(NCS )=0.000 E(NOE )=33.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=75.927 E(kin)=63.010 temperature=4.520 | | Etotal =67.931 grad(E)=0.410 E(BOND)=45.739 E(ANGL)=39.278 | | E(DIHE)=11.876 E(IMPR)=15.314 E(VDW )=27.822 E(ELEC)=56.895 | | E(HARM)=0.000 E(CDIH)=6.251 E(NCS )=0.000 E(NOE )=7.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2841.308 E(kin)=6261.286 temperature=449.123 | | Etotal =-9102.594 grad(E)=34.467 E(BOND)=2132.056 E(ANGL)=1855.189 | | E(DIHE)=2266.015 E(IMPR)=334.426 E(VDW )=357.541 E(ELEC)=-16102.335 | | E(HARM)=0.000 E(CDIH)=15.889 E(NCS )=0.000 E(NOE )=38.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2893.621 E(kin)=6266.515 temperature=449.498 | | Etotal =-9160.136 grad(E)=34.408 E(BOND)=2188.482 E(ANGL)=1835.627 | | E(DIHE)=2277.303 E(IMPR)=331.249 E(VDW )=323.436 E(ELEC)=-16167.355 | | E(HARM)=0.000 E(CDIH)=20.136 E(NCS )=0.000 E(NOE )=30.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.720 E(kin)=42.861 temperature=3.074 | | Etotal =55.725 grad(E)=0.431 E(BOND)=34.501 E(ANGL)=30.213 | | E(DIHE)=11.990 E(IMPR)=8.915 E(VDW )=26.179 E(ELEC)=54.595 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=4.450 | | 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)=-2839.534 E(kin)=6286.710 temperature=450.947 | | Etotal =-9126.244 grad(E)=34.501 E(BOND)=2193.560 E(ANGL)=1842.549 | | E(DIHE)=2284.901 E(IMPR)=333.298 E(VDW )=329.528 E(ELEC)=-16162.613 | | E(HARM)=0.000 E(CDIH)=19.565 E(NCS )=0.000 E(NOE )=32.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=74.706 E(kin)=58.848 temperature=4.221 | | Etotal =68.453 grad(E)=0.422 E(BOND)=42.478 E(ANGL)=36.834 | | E(DIHE)=13.070 E(IMPR)=13.599 E(VDW )=27.623 E(ELEC)=56.239 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=6.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2922.817 E(kin)=6307.390 temperature=452.430 | | Etotal =-9230.207 grad(E)=34.247 E(BOND)=2153.733 E(ANGL)=1784.312 | | E(DIHE)=2296.986 E(IMPR)=343.475 E(VDW )=321.906 E(ELEC)=-16177.580 | | E(HARM)=0.000 E(CDIH)=22.240 E(NCS )=0.000 E(NOE )=24.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2886.574 E(kin)=6284.095 temperature=450.759 | | Etotal =-9170.670 grad(E)=34.436 E(BOND)=2195.564 E(ANGL)=1808.075 | | E(DIHE)=2279.361 E(IMPR)=321.290 E(VDW )=312.424 E(ELEC)=-16139.310 | | E(HARM)=0.000 E(CDIH)=18.536 E(NCS )=0.000 E(NOE )=33.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.697 E(kin)=51.580 temperature=3.700 | | Etotal =61.847 grad(E)=0.296 E(BOND)=35.906 E(ANGL)=33.604 | | E(DIHE)=19.601 E(IMPR)=15.892 E(VDW )=34.801 E(ELEC)=40.610 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=4.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2851.294 E(kin)=6286.056 temperature=450.900 | | Etotal =-9137.351 grad(E)=34.485 E(BOND)=2194.061 E(ANGL)=1833.931 | | E(DIHE)=2283.516 E(IMPR)=330.296 E(VDW )=325.252 E(ELEC)=-16156.788 | | E(HARM)=0.000 E(CDIH)=19.307 E(NCS )=0.000 E(NOE )=33.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=70.814 E(kin)=57.129 temperature=4.098 | | Etotal =69.575 grad(E)=0.395 E(BOND)=40.943 E(ANGL)=39.022 | | E(DIHE)=15.163 E(IMPR)=15.129 E(VDW )=30.494 E(ELEC)=53.724 | | E(HARM)=0.000 E(CDIH)=5.593 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : -0.05740 -0.01438 -0.05022 ang. mom. [amu A/ps] :-282120.94719-302728.36594 -4465.84694 kin. ener. [Kcal/mol] : 1.68338 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3237.322 E(kin)=5844.560 temperature=419.231 | | Etotal =-9081.882 grad(E)=33.894 E(BOND)=2112.018 E(ANGL)=1836.962 | | E(DIHE)=2296.986 E(IMPR)=480.866 E(VDW )=321.906 E(ELEC)=-16177.580 | | E(HARM)=0.000 E(CDIH)=22.240 E(NCS )=0.000 E(NOE )=24.721 | | 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 600300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3415.025 E(kin)=5930.286 temperature=425.380 | | Etotal =-9345.311 grad(E)=33.337 E(BOND)=2089.377 E(ANGL)=1691.927 | | E(DIHE)=2280.853 E(IMPR)=364.786 E(VDW )=407.065 E(ELEC)=-16238.715 | | E(HARM)=0.000 E(CDIH)=19.807 E(NCS )=0.000 E(NOE )=39.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3393.070 E(kin)=5947.952 temperature=426.648 | | Etotal =-9341.022 grad(E)=33.270 E(BOND)=2080.871 E(ANGL)=1731.204 | | E(DIHE)=2302.306 E(IMPR)=364.828 E(VDW )=380.051 E(ELEC)=-16252.202 | | E(HARM)=0.000 E(CDIH)=16.863 E(NCS )=0.000 E(NOE )=35.057 | | 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)=82.536 E(kin)=58.449 temperature=4.193 | | Etotal =77.494 grad(E)=0.223 E(BOND)=38.607 E(ANGL)=50.435 | | E(DIHE)=10.802 E(IMPR)=34.481 E(VDW )=54.548 E(ELEC)=36.087 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=6.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3477.287 E(kin)=5981.509 temperature=429.055 | | Etotal =-9458.796 grad(E)=32.938 E(BOND)=2059.036 E(ANGL)=1705.372 | | E(DIHE)=2290.971 E(IMPR)=345.329 E(VDW )=338.855 E(ELEC)=-16241.619 | | E(HARM)=0.000 E(CDIH)=16.207 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3464.927 E(kin)=5933.235 temperature=425.592 | | Etotal =-9398.162 grad(E)=33.193 E(BOND)=2074.085 E(ANGL)=1717.421 | | E(DIHE)=2292.501 E(IMPR)=347.594 E(VDW )=361.486 E(ELEC)=-16240.678 | | E(HARM)=0.000 E(CDIH)=15.680 E(NCS )=0.000 E(NOE )=33.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.473 E(kin)=40.179 temperature=2.882 | | Etotal =37.047 grad(E)=0.228 E(BOND)=43.935 E(ANGL)=34.242 | | E(DIHE)=5.183 E(IMPR)=8.771 E(VDW )=21.605 E(ELEC)=40.800 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=6.150 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3428.999 E(kin)=5940.593 temperature=426.120 | | Etotal =-9369.592 grad(E)=33.231 E(BOND)=2077.478 E(ANGL)=1724.313 | | E(DIHE)=2297.403 E(IMPR)=356.211 E(VDW )=370.768 E(ELEC)=-16246.440 | | E(HARM)=0.000 E(CDIH)=16.271 E(NCS )=0.000 E(NOE )=34.403 | | 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 100 steps ----------------------- | E(kin)+E(total)=69.402 E(kin)=50.690 temperature=3.636 | | Etotal =67.120 grad(E)=0.229 E(BOND)=41.496 E(ANGL)=43.653 | | E(DIHE)=9.788 E(IMPR)=26.593 E(VDW )=42.512 E(ELEC)=38.945 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=6.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3513.591 E(kin)=5901.201 temperature=423.294 | | Etotal =-9414.792 grad(E)=33.399 E(BOND)=2095.172 E(ANGL)=1707.484 | | E(DIHE)=2304.773 E(IMPR)=337.737 E(VDW )=354.709 E(ELEC)=-16263.493 | | E(HARM)=0.000 E(CDIH)=18.866 E(NCS )=0.000 E(NOE )=29.961 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3500.335 E(kin)=5928.395 temperature=425.245 | | Etotal =-9428.729 grad(E)=33.145 E(BOND)=2062.586 E(ANGL)=1716.741 | | E(DIHE)=2287.262 E(IMPR)=329.858 E(VDW )=332.389 E(ELEC)=-16204.971 | | E(HARM)=0.000 E(CDIH)=19.682 E(NCS )=0.000 E(NOE )=27.723 | | 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)=21.508 E(kin)=42.357 temperature=3.038 | | Etotal =44.270 grad(E)=0.236 E(BOND)=32.614 E(ANGL)=27.530 | | E(DIHE)=12.626 E(IMPR)=9.686 E(VDW )=15.644 E(ELEC)=29.547 | | E(HARM)=0.000 E(CDIH)=3.706 E(NCS )=0.000 E(NOE )=3.406 | | 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)=-3452.777 E(kin)=5936.527 temperature=425.828 | | Etotal =-9389.305 grad(E)=33.203 E(BOND)=2072.514 E(ANGL)=1721.789 | | E(DIHE)=2294.023 E(IMPR)=347.427 E(VDW )=357.975 E(ELEC)=-16232.617 | | E(HARM)=0.000 E(CDIH)=17.408 E(NCS )=0.000 E(NOE )=32.177 | | 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)=67.053 E(kin)=48.416 temperature=3.473 | | Etotal =66.587 grad(E)=0.235 E(BOND)=39.393 E(ANGL)=39.189 | | E(DIHE)=11.826 E(IMPR)=25.633 E(VDW )=40.172 E(ELEC)=41.040 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=6.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3509.678 E(kin)=5927.938 temperature=425.212 | | Etotal =-9437.615 grad(E)=33.202 E(BOND)=2056.692 E(ANGL)=1708.012 | | E(DIHE)=2305.253 E(IMPR)=310.297 E(VDW )=310.805 E(ELEC)=-16173.804 | | E(HARM)=0.000 E(CDIH)=11.769 E(NCS )=0.000 E(NOE )=33.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3509.760 E(kin)=5925.342 temperature=425.026 | | Etotal =-9435.102 grad(E)=33.101 E(BOND)=2055.558 E(ANGL)=1696.969 | | E(DIHE)=2304.916 E(IMPR)=326.426 E(VDW )=318.613 E(ELEC)=-16185.218 | | E(HARM)=0.000 E(CDIH)=15.051 E(NCS )=0.000 E(NOE )=32.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.672 E(kin)=42.665 temperature=3.060 | | Etotal =48.184 grad(E)=0.217 E(BOND)=36.725 E(ANGL)=35.855 | | E(DIHE)=12.834 E(IMPR)=8.566 E(VDW )=42.899 E(ELEC)=45.013 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=3.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3467.023 E(kin)=5933.731 temperature=425.627 | | Etotal =-9400.754 grad(E)=33.177 E(BOND)=2068.275 E(ANGL)=1715.584 | | E(DIHE)=2296.746 E(IMPR)=342.176 E(VDW )=348.135 E(ELEC)=-16220.767 | | E(HARM)=0.000 E(CDIH)=16.819 E(NCS )=0.000 E(NOE )=32.278 | | 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)=64.703 E(kin)=47.293 temperature=3.392 | | Etotal =65.567 grad(E)=0.235 E(BOND)=39.432 E(ANGL)=39.859 | | E(DIHE)=12.974 E(IMPR)=24.369 E(VDW )=44.282 E(ELEC)=46.808 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=5.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.02627 -0.03510 0.03861 ang. mom. [amu A/ps] : 64355.61900-170564.71472 12803.49570 kin. ener. [Kcal/mol] : 0.95378 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3583.405 E(kin)=5720.959 temperature=410.365 | | Etotal =-9304.364 grad(E)=32.927 E(BOND)=2018.127 E(ANGL)=1755.709 | | E(DIHE)=2305.253 E(IMPR)=434.415 E(VDW )=310.805 E(ELEC)=-16173.804 | | E(HARM)=0.000 E(CDIH)=11.769 E(NCS )=0.000 E(NOE )=33.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4078.418 E(kin)=5619.690 temperature=403.101 | | Etotal =-9698.108 grad(E)=31.524 E(BOND)=1906.362 E(ANGL)=1583.724 | | E(DIHE)=2312.774 E(IMPR)=358.408 E(VDW )=272.053 E(ELEC)=-16187.660 | | E(HARM)=0.000 E(CDIH)=19.961 E(NCS )=0.000 E(NOE )=36.270 | | 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)=-3956.532 E(kin)=5634.179 temperature=404.141 | | Etotal =-9590.710 grad(E)=31.998 E(BOND)=1916.213 E(ANGL)=1649.353 | | E(DIHE)=2298.640 E(IMPR)=370.679 E(VDW )=277.254 E(ELEC)=-16154.894 | | E(HARM)=0.000 E(CDIH)=16.444 E(NCS )=0.000 E(NOE )=35.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.211 E(kin)=69.703 temperature=5.000 | | Etotal =97.735 grad(E)=0.435 E(BOND)=49.004 E(ANGL)=52.557 | | E(DIHE)=9.340 E(IMPR)=20.984 E(VDW )=16.491 E(ELEC)=30.063 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=5.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4126.624 E(kin)=5643.114 temperature=404.781 | | Etotal =-9769.739 grad(E)=31.205 E(BOND)=1826.378 E(ANGL)=1634.247 | | E(DIHE)=2290.197 E(IMPR)=358.482 E(VDW )=409.831 E(ELEC)=-16338.243 | | E(HARM)=0.000 E(CDIH)=21.657 E(NCS )=0.000 E(NOE )=27.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4126.123 E(kin)=5582.527 temperature=400.436 | | Etotal =-9708.650 grad(E)=31.723 E(BOND)=1894.808 E(ANGL)=1629.850 | | E(DIHE)=2294.753 E(IMPR)=338.847 E(VDW )=342.083 E(ELEC)=-16264.148 | | E(HARM)=0.000 E(CDIH)=21.345 E(NCS )=0.000 E(NOE )=33.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.793 E(kin)=29.948 temperature=2.148 | | Etotal =31.545 grad(E)=0.249 E(BOND)=32.636 E(ANGL)=24.596 | | E(DIHE)=8.463 E(IMPR)=12.928 E(VDW )=52.565 E(ELEC)=56.714 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=6.036 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4041.327 E(kin)=5608.353 temperature=402.288 | | Etotal =-9649.680 grad(E)=31.861 E(BOND)=1905.510 E(ANGL)=1639.602 | | E(DIHE)=2296.696 E(IMPR)=354.763 E(VDW )=309.668 E(ELEC)=-16209.521 | | E(HARM)=0.000 E(CDIH)=18.895 E(NCS )=0.000 E(NOE )=34.706 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.675 E(kin)=59.537 temperature=4.271 | | Etotal =93.547 grad(E)=0.380 E(BOND)=42.986 E(ANGL)=42.175 | | E(DIHE)=9.122 E(IMPR)=23.602 E(VDW )=50.678 E(ELEC)=71.023 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=5.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4213.925 E(kin)=5641.227 temperature=404.646 | | Etotal =-9855.152 grad(E)=31.544 E(BOND)=1805.779 E(ANGL)=1615.503 | | E(DIHE)=2289.423 E(IMPR)=317.049 E(VDW )=522.207 E(ELEC)=-16454.851 | | E(HARM)=0.000 E(CDIH)=11.935 E(NCS )=0.000 E(NOE )=37.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4178.912 E(kin)=5588.177 temperature=400.841 | | Etotal =-9767.089 grad(E)=31.656 E(BOND)=1893.289 E(ANGL)=1644.077 | | E(DIHE)=2298.323 E(IMPR)=340.990 E(VDW )=464.951 E(ELEC)=-16455.804 | | E(HARM)=0.000 E(CDIH)=11.584 E(NCS )=0.000 E(NOE )=35.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.289 E(kin)=37.831 temperature=2.714 | | Etotal =40.398 grad(E)=0.205 E(BOND)=44.729 E(ANGL)=26.370 | | E(DIHE)=10.910 E(IMPR)=16.508 E(VDW )=44.642 E(ELEC)=47.827 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=6.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4087.189 E(kin)=5601.628 temperature=401.806 | | Etotal =-9688.816 grad(E)=31.792 E(BOND)=1901.437 E(ANGL)=1641.094 | | E(DIHE)=2297.239 E(IMPR)=350.172 E(VDW )=361.429 E(ELEC)=-16291.615 | | E(HARM)=0.000 E(CDIH)=16.458 E(NCS )=0.000 E(NOE )=34.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.584 E(kin)=54.135 temperature=3.883 | | Etotal =97.166 grad(E)=0.346 E(BOND)=43.954 E(ANGL)=37.710 | | E(DIHE)=9.784 E(IMPR)=22.458 E(VDW )=87.948 E(ELEC)=132.681 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=6.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4227.594 E(kin)=5560.242 temperature=398.837 | | Etotal =-9787.836 grad(E)=31.731 E(BOND)=1803.153 E(ANGL)=1660.969 | | E(DIHE)=2280.151 E(IMPR)=358.623 E(VDW )=312.062 E(ELEC)=-16241.944 | | E(HARM)=0.000 E(CDIH)=16.479 E(NCS )=0.000 E(NOE )=22.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4241.417 E(kin)=5576.816 temperature=400.026 | | Etotal =-9818.233 grad(E)=31.587 E(BOND)=1886.227 E(ANGL)=1596.942 | | E(DIHE)=2287.958 E(IMPR)=350.439 E(VDW )=397.428 E(ELEC)=-16386.423 | | E(HARM)=0.000 E(CDIH)=17.103 E(NCS )=0.000 E(NOE )=32.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.668 E(kin)=32.194 temperature=2.309 | | Etotal =33.973 grad(E)=0.205 E(BOND)=37.918 E(ANGL)=26.481 | | E(DIHE)=9.532 E(IMPR)=10.253 E(VDW )=52.088 E(ELEC)=61.845 | | E(HARM)=0.000 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=5.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4125.746 E(kin)=5595.425 temperature=401.361 | | Etotal =-9721.171 grad(E)=31.741 E(BOND)=1897.634 E(ANGL)=1630.056 | | E(DIHE)=2294.919 E(IMPR)=350.239 E(VDW )=370.429 E(ELEC)=-16315.317 | | E(HARM)=0.000 E(CDIH)=16.619 E(NCS )=0.000 E(NOE )=34.251 | | 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 200 steps ----------------------- | E(kin)+E(total)=127.898 E(kin)=50.720 temperature=3.638 | | Etotal =102.518 grad(E)=0.329 E(BOND)=43.032 E(ANGL)=40.092 | | E(DIHE)=10.520 E(IMPR)=20.114 E(VDW )=81.990 E(ELEC)=125.876 | | E(HARM)=0.000 E(CDIH)=4.917 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00105 -0.00682 0.02886 ang. mom. [amu A/ps] : -49303.76933 8439.47560 -68367.13359 kin. ener. [Kcal/mol] : 0.24601 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4479.110 E(kin)=5151.196 temperature=369.496 | | Etotal =-9630.306 grad(E)=31.595 E(BOND)=1767.763 E(ANGL)=1710.439 | | E(DIHE)=2280.151 E(IMPR)=502.073 E(VDW )=312.062 E(ELEC)=-16241.944 | | E(HARM)=0.000 E(CDIH)=16.479 E(NCS )=0.000 E(NOE )=22.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4833.146 E(kin)=5282.162 temperature=378.890 | | Etotal =-10115.308 grad(E)=30.535 E(BOND)=1755.328 E(ANGL)=1536.812 | | E(DIHE)=2279.250 E(IMPR)=329.208 E(VDW )=419.498 E(ELEC)=-16483.577 | | E(HARM)=0.000 E(CDIH)=12.768 E(NCS )=0.000 E(NOE )=35.404 | | 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)=-4672.891 E(kin)=5273.430 temperature=378.264 | | Etotal =-9946.322 grad(E)=30.968 E(BOND)=1825.611 E(ANGL)=1552.810 | | E(DIHE)=2299.747 E(IMPR)=372.954 E(VDW )=382.842 E(ELEC)=-16431.147 | | E(HARM)=0.000 E(CDIH)=15.049 E(NCS )=0.000 E(NOE )=35.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.102 E(kin)=44.797 temperature=3.213 | | Etotal =105.972 grad(E)=0.379 E(BOND)=43.518 E(ANGL)=39.562 | | E(DIHE)=13.203 E(IMPR)=37.509 E(VDW )=28.222 E(ELEC)=57.711 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=5.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4964.945 E(kin)=5270.598 temperature=378.061 | | Etotal =-10235.543 grad(E)=30.414 E(BOND)=1807.051 E(ANGL)=1536.243 | | E(DIHE)=2270.104 E(IMPR)=365.222 E(VDW )=468.513 E(ELEC)=-16720.162 | | E(HARM)=0.000 E(CDIH)=14.111 E(NCS )=0.000 E(NOE )=23.376 | | 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)=-4870.910 E(kin)=5243.724 temperature=376.133 | | Etotal =-10114.634 grad(E)=30.734 E(BOND)=1810.932 E(ANGL)=1551.329 | | E(DIHE)=2278.670 E(IMPR)=347.265 E(VDW )=453.358 E(ELEC)=-16601.203 | | E(HARM)=0.000 E(CDIH)=12.139 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 50 steps ----------------------- | E(kin)+E(total)=45.218 E(kin)=32.020 temperature=2.297 | | Etotal =63.561 grad(E)=0.275 E(BOND)=39.425 E(ANGL)=21.830 | | E(DIHE)=5.784 E(IMPR)=15.388 E(VDW )=25.710 E(ELEC)=62.681 | | E(HARM)=0.000 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=5.353 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4771.901 E(kin)=5258.577 temperature=377.199 | | Etotal =-10030.478 grad(E)=30.851 E(BOND)=1818.272 E(ANGL)=1552.070 | | E(DIHE)=2289.209 E(IMPR)=360.109 E(VDW )=418.100 E(ELEC)=-16516.175 | | E(HARM)=0.000 E(CDIH)=13.594 E(NCS )=0.000 E(NOE )=34.343 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.688 E(kin)=41.673 temperature=2.989 | | Etotal =121.315 grad(E)=0.351 E(BOND)=42.165 E(ANGL)=31.959 | | E(DIHE)=14.661 E(IMPR)=31.414 E(VDW )=44.406 E(ELEC)=104.209 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=5.803 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4994.383 E(kin)=5284.371 temperature=379.049 | | Etotal =-10278.754 grad(E)=30.343 E(BOND)=1814.716 E(ANGL)=1491.608 | | E(DIHE)=2277.643 E(IMPR)=336.296 E(VDW )=383.841 E(ELEC)=-16630.346 | | E(HARM)=0.000 E(CDIH)=17.518 E(NCS )=0.000 E(NOE )=29.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5005.523 E(kin)=5231.907 temperature=375.285 | | Etotal =-10237.429 grad(E)=30.529 E(BOND)=1788.732 E(ANGL)=1523.276 | | E(DIHE)=2278.205 E(IMPR)=342.212 E(VDW )=441.193 E(ELEC)=-16660.411 | | E(HARM)=0.000 E(CDIH)=15.349 E(NCS )=0.000 E(NOE )=34.015 | | 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)=19.654 E(kin)=38.198 temperature=2.740 | | Etotal =39.109 grad(E)=0.288 E(BOND)=38.959 E(ANGL)=26.687 | | E(DIHE)=6.828 E(IMPR)=11.256 E(VDW )=47.422 E(ELEC)=77.088 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=3.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4849.775 E(kin)=5249.687 temperature=376.561 | | Etotal =-10099.462 grad(E)=30.744 E(BOND)=1808.425 E(ANGL)=1542.472 | | E(DIHE)=2285.541 E(IMPR)=354.144 E(VDW )=425.798 E(ELEC)=-16564.254 | | E(HARM)=0.000 E(CDIH)=14.179 E(NCS )=0.000 E(NOE )=34.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.636 E(kin)=42.452 temperature=3.045 | | Etotal =140.851 grad(E)=0.364 E(BOND)=43.418 E(ANGL)=33.205 | | E(DIHE)=13.629 E(IMPR)=27.773 E(VDW )=46.720 E(ELEC)=117.659 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=5.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5047.387 E(kin)=5201.312 temperature=373.091 | | Etotal =-10248.699 grad(E)=30.432 E(BOND)=1794.157 E(ANGL)=1517.433 | | E(DIHE)=2303.694 E(IMPR)=368.167 E(VDW )=427.801 E(ELEC)=-16700.117 | | E(HARM)=0.000 E(CDIH)=12.514 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5043.337 E(kin)=5232.608 temperature=375.336 | | Etotal =-10275.946 grad(E)=30.482 E(BOND)=1789.102 E(ANGL)=1506.550 | | E(DIHE)=2289.679 E(IMPR)=329.449 E(VDW )=425.091 E(ELEC)=-16656.413 | | E(HARM)=0.000 E(CDIH)=13.727 E(NCS )=0.000 E(NOE )=26.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.948 E(kin)=34.411 temperature=2.468 | | Etotal =31.843 grad(E)=0.196 E(BOND)=31.495 E(ANGL)=20.664 | | E(DIHE)=9.010 E(IMPR)=15.269 E(VDW )=24.952 E(ELEC)=25.626 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=2.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4898.165 E(kin)=5245.417 temperature=376.255 | | Etotal =-10143.583 grad(E)=30.678 E(BOND)=1803.594 E(ANGL)=1533.491 | | E(DIHE)=2286.575 E(IMPR)=347.970 E(VDW )=425.621 E(ELEC)=-16587.294 | | E(HARM)=0.000 E(CDIH)=14.066 E(NCS )=0.000 E(NOE )=32.393 | | 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 200 steps ----------------------- | E(kin)+E(total)=156.723 E(kin)=41.260 temperature=2.960 | | Etotal =144.819 grad(E)=0.349 E(BOND)=41.615 E(ANGL)=34.287 | | E(DIHE)=12.760 E(IMPR)=27.406 E(VDW )=42.341 E(ELEC)=110.179 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=5.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00062 0.08710 0.05523 ang. mom. [amu A/ps] : 28494.54410 40441.18714 3144.08026 kin. ener. [Kcal/mol] : 2.97300 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5142.014 E(kin)=4943.590 temperature=354.604 | | Etotal =-10085.604 grad(E)=30.464 E(BOND)=1764.632 E(ANGL)=1562.786 | | E(DIHE)=2303.694 E(IMPR)=515.434 E(VDW )=427.801 E(ELEC)=-16700.117 | | E(HARM)=0.000 E(CDIH)=12.514 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 | ------------------------------------------------------------------------------- NBONDS: found 599988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5576.778 E(kin)=4843.833 temperature=347.449 | | Etotal =-10420.611 grad(E)=29.872 E(BOND)=1795.307 E(ANGL)=1423.095 | | E(DIHE)=2268.882 E(IMPR)=333.803 E(VDW )=457.296 E(ELEC)=-16751.313 | | E(HARM)=0.000 E(CDIH)=11.614 E(NCS )=0.000 E(NOE )=40.705 | | 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)=-5446.155 E(kin)=4930.991 temperature=353.701 | | Etotal =-10377.146 grad(E)=29.753 E(BOND)=1748.928 E(ANGL)=1456.741 | | E(DIHE)=2289.375 E(IMPR)=355.755 E(VDW )=450.321 E(ELEC)=-16723.199 | | E(HARM)=0.000 E(CDIH)=12.405 E(NCS )=0.000 E(NOE )=32.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.717 E(kin)=47.309 temperature=3.393 | | Etotal =98.690 grad(E)=0.297 E(BOND)=32.659 E(ANGL)=31.692 | | E(DIHE)=16.882 E(IMPR)=36.594 E(VDW )=20.185 E(ELEC)=55.652 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=3.525 | | 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 599640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5656.263 E(kin)=4896.476 temperature=351.225 | | Etotal =-10552.739 grad(E)=29.319 E(BOND)=1754.312 E(ANGL)=1427.572 | | E(DIHE)=2288.053 E(IMPR)=358.432 E(VDW )=451.066 E(ELEC)=-16888.777 | | E(HARM)=0.000 E(CDIH)=15.767 E(NCS )=0.000 E(NOE )=40.836 | | 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)=-5614.329 E(kin)=4889.329 temperature=350.712 | | Etotal =-10503.658 grad(E)=29.543 E(BOND)=1724.634 E(ANGL)=1416.479 | | E(DIHE)=2283.270 E(IMPR)=337.082 E(VDW )=438.819 E(ELEC)=-16756.054 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=38.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.126 E(kin)=34.494 temperature=2.474 | | Etotal =46.878 grad(E)=0.240 E(BOND)=30.732 E(ANGL)=29.031 | | E(DIHE)=9.030 E(IMPR)=14.580 E(VDW )=22.338 E(ELEC)=63.788 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=5.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5530.242 E(kin)=4910.160 temperature=352.207 | | Etotal =-10440.402 grad(E)=29.648 E(BOND)=1736.781 E(ANGL)=1436.610 | | E(DIHE)=2286.322 E(IMPR)=346.418 E(VDW )=444.570 E(ELEC)=-16739.626 | | E(HARM)=0.000 E(CDIH)=13.113 E(NCS )=0.000 E(NOE )=35.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.265 E(kin)=46.346 temperature=3.324 | | Etotal =99.849 grad(E)=0.290 E(BOND)=33.957 E(ANGL)=36.453 | | E(DIHE)=13.878 E(IMPR)=29.377 E(VDW )=22.052 E(ELEC)=62.072 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=5.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5674.099 E(kin)=4917.668 temperature=352.745 | | Etotal =-10591.767 grad(E)=29.250 E(BOND)=1732.715 E(ANGL)=1387.255 | | E(DIHE)=2278.487 E(IMPR)=313.497 E(VDW )=473.959 E(ELEC)=-16832.021 | | E(HARM)=0.000 E(CDIH)=16.138 E(NCS )=0.000 E(NOE )=38.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5654.023 E(kin)=4882.118 temperature=350.195 | | Etotal =-10536.141 grad(E)=29.500 E(BOND)=1730.035 E(ANGL)=1419.137 | | E(DIHE)=2285.541 E(IMPR)=338.989 E(VDW )=496.900 E(ELEC)=-16849.343 | | E(HARM)=0.000 E(CDIH)=11.406 E(NCS )=0.000 E(NOE )=31.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.148 E(kin)=20.995 temperature=1.506 | | Etotal =23.220 grad(E)=0.154 E(BOND)=31.460 E(ANGL)=29.529 | | E(DIHE)=6.662 E(IMPR)=10.640 E(VDW )=14.325 E(ELEC)=29.429 | | E(HARM)=0.000 E(CDIH)=3.051 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5571.502 E(kin)=4900.813 temperature=351.536 | | Etotal =-10472.315 grad(E)=29.598 E(BOND)=1734.533 E(ANGL)=1430.786 | | E(DIHE)=2286.062 E(IMPR)=343.942 E(VDW )=462.014 E(ELEC)=-16776.198 | | E(HARM)=0.000 E(CDIH)=12.544 E(NCS )=0.000 E(NOE )=34.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.291 E(kin)=41.876 temperature=3.004 | | Etotal =94.145 grad(E)=0.262 E(BOND)=33.298 E(ANGL)=35.276 | | E(DIHE)=11.972 E(IMPR)=25.007 E(VDW )=31.641 E(ELEC)=74.380 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=5.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5701.315 E(kin)=4893.316 temperature=350.998 | | Etotal =-10594.631 grad(E)=29.353 E(BOND)=1705.835 E(ANGL)=1419.839 | | E(DIHE)=2273.812 E(IMPR)=315.219 E(VDW )=469.361 E(ELEC)=-16806.353 | | E(HARM)=0.000 E(CDIH)=7.219 E(NCS )=0.000 E(NOE )=20.438 | | 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)=-5704.516 E(kin)=4882.811 temperature=350.245 | | Etotal =-10587.328 grad(E)=29.392 E(BOND)=1716.840 E(ANGL)=1402.106 | | E(DIHE)=2277.924 E(IMPR)=327.961 E(VDW )=461.034 E(ELEC)=-16820.795 | | E(HARM)=0.000 E(CDIH)=12.509 E(NCS )=0.000 E(NOE )=35.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.035 E(kin)=28.045 temperature=2.012 | | Etotal =27.208 grad(E)=0.159 E(BOND)=31.681 E(ANGL)=23.154 | | E(DIHE)=8.329 E(IMPR)=11.153 E(VDW )=12.262 E(ELEC)=26.034 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=5.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5604.756 E(kin)=4896.312 temperature=351.213 | | Etotal =-10501.068 grad(E)=29.547 E(BOND)=1730.109 E(ANGL)=1423.616 | | E(DIHE)=2284.027 E(IMPR)=339.947 E(VDW )=461.769 E(ELEC)=-16787.347 | | E(HARM)=0.000 E(CDIH)=12.535 E(NCS )=0.000 E(NOE )=34.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.488 E(kin)=39.656 temperature=2.845 | | Etotal =96.502 grad(E)=0.257 E(BOND)=33.781 E(ANGL)=34.951 | | E(DIHE)=11.715 E(IMPR)=23.409 E(VDW )=28.082 E(ELEC)=68.495 | | E(HARM)=0.000 E(CDIH)=3.164 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.01266 -0.00496 -0.02327 ang. mom. [amu A/ps] : -65801.23635 -52001.05929 12686.56808 kin. ener. [Kcal/mol] : 0.20304 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5995.550 E(kin)=4458.375 temperature=319.800 | | Etotal =-10453.924 grad(E)=29.415 E(BOND)=1676.405 E(ANGL)=1463.887 | | E(DIHE)=2273.812 E(IMPR)=441.307 E(VDW )=469.361 E(ELEC)=-16806.353 | | E(HARM)=0.000 E(CDIH)=7.219 E(NCS )=0.000 E(NOE )=20.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6380.622 E(kin)=4505.788 temperature=323.201 | | Etotal =-10886.410 grad(E)=28.850 E(BOND)=1662.752 E(ANGL)=1320.166 | | E(DIHE)=2290.914 E(IMPR)=318.029 E(VDW )=488.780 E(ELEC)=-17020.993 | | E(HARM)=0.000 E(CDIH)=19.457 E(NCS )=0.000 E(NOE )=34.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6218.013 E(kin)=4579.540 temperature=328.491 | | Etotal =-10797.553 grad(E)=28.385 E(BOND)=1622.772 E(ANGL)=1346.776 | | E(DIHE)=2276.721 E(IMPR)=333.676 E(VDW )=446.994 E(ELEC)=-16872.679 | | E(HARM)=0.000 E(CDIH)=13.777 E(NCS )=0.000 E(NOE )=34.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.138 E(kin)=39.201 temperature=2.812 | | Etotal =110.118 grad(E)=0.419 E(BOND)=31.735 E(ANGL)=41.885 | | E(DIHE)=9.142 E(IMPR)=34.708 E(VDW )=19.609 E(ELEC)=64.857 | | E(HARM)=0.000 E(CDIH)=3.407 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 600134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6505.801 E(kin)=4513.031 temperature=323.720 | | Etotal =-11018.833 grad(E)=28.265 E(BOND)=1667.132 E(ANGL)=1307.959 | | E(DIHE)=2293.171 E(IMPR)=299.471 E(VDW )=442.857 E(ELEC)=-17082.765 | | E(HARM)=0.000 E(CDIH)=14.832 E(NCS )=0.000 E(NOE )=38.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6422.827 E(kin)=4545.747 temperature=326.067 | | Etotal =-10968.574 grad(E)=28.102 E(BOND)=1599.549 E(ANGL)=1318.077 | | E(DIHE)=2295.628 E(IMPR)=314.639 E(VDW )=507.108 E(ELEC)=-17052.644 | | E(HARM)=0.000 E(CDIH)=14.879 E(NCS )=0.000 E(NOE )=34.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.085 E(kin)=34.533 temperature=2.477 | | Etotal =52.583 grad(E)=0.371 E(BOND)=30.303 E(ANGL)=27.057 | | E(DIHE)=5.952 E(IMPR)=17.173 E(VDW )=20.300 E(ELEC)=36.003 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=3.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6320.420 E(kin)=4562.644 temperature=327.279 | | Etotal =-10883.064 grad(E)=28.244 E(BOND)=1611.161 E(ANGL)=1332.427 | | E(DIHE)=2286.174 E(IMPR)=324.157 E(VDW )=477.051 E(ELEC)=-16962.662 | | E(HARM)=0.000 E(CDIH)=14.328 E(NCS )=0.000 E(NOE )=34.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.748 E(kin)=40.622 temperature=2.914 | | Etotal =121.481 grad(E)=0.420 E(BOND)=33.129 E(ANGL)=38.067 | | E(DIHE)=12.201 E(IMPR)=28.990 E(VDW )=36.080 E(ELEC)=104.155 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=4.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6531.584 E(kin)=4496.694 temperature=322.549 | | Etotal =-11028.278 grad(E)=27.950 E(BOND)=1634.797 E(ANGL)=1362.591 | | E(DIHE)=2263.885 E(IMPR)=311.564 E(VDW )=592.873 E(ELEC)=-17250.235 | | E(HARM)=0.000 E(CDIH)=15.778 E(NCS )=0.000 E(NOE )=40.468 | | 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)=-6526.788 E(kin)=4532.892 temperature=325.145 | | Etotal =-11059.680 grad(E)=27.941 E(BOND)=1591.361 E(ANGL)=1301.274 | | E(DIHE)=2287.856 E(IMPR)=294.713 E(VDW )=507.288 E(ELEC)=-17093.859 | | E(HARM)=0.000 E(CDIH)=13.900 E(NCS )=0.000 E(NOE )=37.787 | | 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)=16.067 E(kin)=30.965 temperature=2.221 | | Etotal =32.892 grad(E)=0.258 E(BOND)=28.951 E(ANGL)=28.654 | | E(DIHE)=6.750 E(IMPR)=14.134 E(VDW )=47.273 E(ELEC)=61.969 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=4.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6389.209 E(kin)=4552.727 temperature=326.568 | | Etotal =-10941.936 grad(E)=28.143 E(BOND)=1604.561 E(ANGL)=1322.042 | | E(DIHE)=2286.735 E(IMPR)=314.342 E(VDW )=487.130 E(ELEC)=-17006.394 | | E(HARM)=0.000 E(CDIH)=14.185 E(NCS )=0.000 E(NOE )=35.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.546 E(kin)=40.205 temperature=2.884 | | Etotal =130.885 grad(E)=0.400 E(BOND)=33.139 E(ANGL)=38.150 | | E(DIHE)=10.727 E(IMPR)=28.627 E(VDW )=42.614 E(ELEC)=111.073 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=4.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6667.204 E(kin)=4544.549 temperature=325.981 | | Etotal =-11211.753 grad(E)=27.554 E(BOND)=1611.445 E(ANGL)=1279.224 | | E(DIHE)=2277.389 E(IMPR)=340.902 E(VDW )=688.780 E(ELEC)=-17457.818 | | E(HARM)=0.000 E(CDIH)=12.790 E(NCS )=0.000 E(NOE )=35.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6591.330 E(kin)=4548.600 temperature=326.272 | | Etotal =-11139.930 grad(E)=27.816 E(BOND)=1590.103 E(ANGL)=1308.155 | | E(DIHE)=2281.463 E(IMPR)=320.215 E(VDW )=634.629 E(ELEC)=-17324.112 | | E(HARM)=0.000 E(CDIH)=13.802 E(NCS )=0.000 E(NOE )=35.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.195 E(kin)=31.799 temperature=2.281 | | Etotal =48.577 grad(E)=0.294 E(BOND)=36.275 E(ANGL)=30.938 | | E(DIHE)=6.168 E(IMPR)=13.927 E(VDW )=24.585 E(ELEC)=67.595 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=2.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6439.740 E(kin)=4551.695 temperature=326.494 | | Etotal =-10991.434 grad(E)=28.061 E(BOND)=1600.946 E(ANGL)=1318.570 | | E(DIHE)=2285.417 E(IMPR)=315.810 E(VDW )=524.005 E(ELEC)=-17085.824 | | E(HARM)=0.000 E(CDIH)=14.090 E(NCS )=0.000 E(NOE )=35.551 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.223 E(kin)=38.318 temperature=2.749 | | Etotal =144.182 grad(E)=0.402 E(BOND)=34.522 E(ANGL)=36.973 | | E(DIHE)=10.051 E(IMPR)=25.877 E(VDW )=74.782 E(ELEC)=171.238 | | E(HARM)=0.000 E(CDIH)=3.108 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.02140 0.06695 -0.05383 ang. mom. [amu A/ps] :-127891.24070 8124.60048-131430.52670 kin. ener. [Kcal/mol] : 2.19033 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6865.323 E(kin)=4199.086 temperature=301.201 | | Etotal =-11064.409 grad(E)=27.709 E(BOND)=1583.070 E(ANGL)=1322.138 | | E(DIHE)=2277.389 E(IMPR)=473.707 E(VDW )=688.780 E(ELEC)=-17457.818 | | E(HARM)=0.000 E(CDIH)=12.790 E(NCS )=0.000 E(NOE )=35.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7308.897 E(kin)=4220.754 temperature=302.755 | | Etotal =-11529.651 grad(E)=26.945 E(BOND)=1550.528 E(ANGL)=1234.037 | | E(DIHE)=2290.374 E(IMPR)=297.389 E(VDW )=552.591 E(ELEC)=-17512.621 | | E(HARM)=0.000 E(CDIH)=17.643 E(NCS )=0.000 E(NOE )=40.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7112.880 E(kin)=4237.392 temperature=303.949 | | Etotal =-11350.272 grad(E)=27.287 E(BOND)=1545.327 E(ANGL)=1268.017 | | E(DIHE)=2287.150 E(IMPR)=324.813 E(VDW )=599.617 E(ELEC)=-17427.386 | | E(HARM)=0.000 E(CDIH)=15.378 E(NCS )=0.000 E(NOE )=36.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.548 E(kin)=34.482 temperature=2.473 | | Etotal =118.893 grad(E)=0.261 E(BOND)=35.128 E(ANGL)=28.762 | | E(DIHE)=5.247 E(IMPR)=35.322 E(VDW )=40.438 E(ELEC)=32.825 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=4.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7348.243 E(kin)=4202.085 temperature=301.416 | | Etotal =-11550.328 grad(E)=26.860 E(BOND)=1550.032 E(ANGL)=1213.804 | | E(DIHE)=2284.642 E(IMPR)=292.547 E(VDW )=594.244 E(ELEC)=-17532.047 | | E(HARM)=0.000 E(CDIH)=13.140 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)=-7328.644 E(kin)=4186.553 temperature=300.302 | | Etotal =-11515.197 grad(E)=26.951 E(BOND)=1519.789 E(ANGL)=1224.113 | | E(DIHE)=2299.813 E(IMPR)=290.381 E(VDW )=555.418 E(ELEC)=-17452.817 | | E(HARM)=0.000 E(CDIH)=14.691 E(NCS )=0.000 E(NOE )=33.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.560 E(kin)=31.546 temperature=2.263 | | Etotal =35.505 grad(E)=0.194 E(BOND)=30.015 E(ANGL)=18.762 | | E(DIHE)=10.131 E(IMPR)=9.372 E(VDW )=14.639 E(ELEC)=29.396 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=2.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7220.762 E(kin)=4211.972 temperature=302.125 | | Etotal =-11432.734 grad(E)=27.119 E(BOND)=1532.558 E(ANGL)=1246.065 | | E(DIHE)=2293.482 E(IMPR)=307.597 E(VDW )=577.517 E(ELEC)=-17440.101 | | E(HARM)=0.000 E(CDIH)=15.035 E(NCS )=0.000 E(NOE )=35.113 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.365 E(kin)=41.692 temperature=2.991 | | Etotal =120.408 grad(E)=0.285 E(BOND)=35.079 E(ANGL)=32.734 | | E(DIHE)=10.255 E(IMPR)=31.050 E(VDW )=37.592 E(ELEC)=33.652 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=3.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7431.024 E(kin)=4203.120 temperature=301.490 | | Etotal =-11634.144 grad(E)=26.801 E(BOND)=1548.705 E(ANGL)=1165.369 | | E(DIHE)=2292.699 E(IMPR)=276.892 E(VDW )=593.242 E(ELEC)=-17548.681 | | E(HARM)=0.000 E(CDIH)=11.067 E(NCS )=0.000 E(NOE )=26.563 | | 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)=-7377.158 E(kin)=4193.017 temperature=300.766 | | Etotal =-11570.175 grad(E)=26.908 E(BOND)=1517.897 E(ANGL)=1213.492 | | E(DIHE)=2286.661 E(IMPR)=291.741 E(VDW )=594.617 E(ELEC)=-17521.345 | | E(HARM)=0.000 E(CDIH)=14.400 E(NCS )=0.000 E(NOE )=32.362 | | 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)=24.403 E(kin)=22.286 temperature=1.599 | | Etotal =36.924 grad(E)=0.173 E(BOND)=27.572 E(ANGL)=22.811 | | E(DIHE)=7.767 E(IMPR)=9.931 E(VDW )=9.554 E(ELEC)=28.966 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=3.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7272.894 E(kin)=4205.654 temperature=301.672 | | Etotal =-11478.548 grad(E)=27.049 E(BOND)=1527.671 E(ANGL)=1235.207 | | E(DIHE)=2291.208 E(IMPR)=302.312 E(VDW )=583.217 E(ELEC)=-17467.183 | | E(HARM)=0.000 E(CDIH)=14.823 E(NCS )=0.000 E(NOE )=34.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.683 E(kin)=37.473 temperature=2.688 | | Etotal =119.656 grad(E)=0.272 E(BOND)=33.489 E(ANGL)=33.520 | | E(DIHE)=10.028 E(IMPR)=27.046 E(VDW )=32.210 E(ELEC)=50.015 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=3.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7366.917 E(kin)=4197.831 temperature=301.111 | | Etotal =-11564.748 grad(E)=26.929 E(BOND)=1515.454 E(ANGL)=1204.638 | | E(DIHE)=2295.753 E(IMPR)=292.593 E(VDW )=604.394 E(ELEC)=-17533.330 | | E(HARM)=0.000 E(CDIH)=15.985 E(NCS )=0.000 E(NOE )=39.766 | | 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)=-7384.800 E(kin)=4174.143 temperature=299.412 | | Etotal =-11558.944 grad(E)=26.920 E(BOND)=1515.542 E(ANGL)=1202.036 | | E(DIHE)=2286.525 E(IMPR)=295.392 E(VDW )=608.606 E(ELEC)=-17512.880 | | E(HARM)=0.000 E(CDIH)=13.574 E(NCS )=0.000 E(NOE )=32.261 | | 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)=40.577 E(kin)=38.066 temperature=2.731 | | Etotal =49.419 grad(E)=0.209 E(BOND)=34.241 E(ANGL)=24.644 | | E(DIHE)=6.835 E(IMPR)=11.520 E(VDW )=12.822 E(ELEC)=32.019 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=4.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7300.870 E(kin)=4197.776 temperature=301.107 | | Etotal =-11498.647 grad(E)=27.017 E(BOND)=1524.639 E(ANGL)=1226.915 | | E(DIHE)=2290.037 E(IMPR)=300.582 E(VDW )=589.564 E(ELEC)=-17478.607 | | E(HARM)=0.000 E(CDIH)=14.511 E(NCS )=0.000 E(NOE )=33.712 | | 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 200 steps ----------------------- | E(kin)+E(total)=130.297 E(kin)=40.020 temperature=2.871 | | Etotal =112.075 grad(E)=0.264 E(BOND)=34.086 E(ANGL)=34.653 | | E(DIHE)=9.551 E(IMPR)=24.306 E(VDW )=30.661 E(ELEC)=50.239 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=3.968 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00309 0.00332 -0.03333 ang. mom. [amu A/ps] : -89075.76523 22573.07146 9711.08459 kin. ener. [Kcal/mol] : 0.31626 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7600.141 E(kin)=3858.524 temperature=276.772 | | Etotal =-11458.665 grad(E)=27.234 E(BOND)=1488.948 E(ANGL)=1247.469 | | E(DIHE)=2295.753 E(IMPR)=382.351 E(VDW )=604.394 E(ELEC)=-17533.330 | | E(HARM)=0.000 E(CDIH)=15.985 E(NCS )=0.000 E(NOE )=39.766 | | 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 609594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8096.613 E(kin)=3840.116 temperature=275.452 | | Etotal =-11936.728 grad(E)=26.005 E(BOND)=1400.443 E(ANGL)=1162.394 | | E(DIHE)=2298.559 E(IMPR)=275.093 E(VDW )=647.453 E(ELEC)=-17764.513 | | E(HARM)=0.000 E(CDIH)=16.349 E(NCS )=0.000 E(NOE )=27.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7900.246 E(kin)=3893.685 temperature=279.295 | | Etotal =-11793.931 grad(E)=26.341 E(BOND)=1435.351 E(ANGL)=1172.278 | | E(DIHE)=2282.785 E(IMPR)=298.378 E(VDW )=590.793 E(ELEC)=-17625.704 | | E(HARM)=0.000 E(CDIH)=13.282 E(NCS )=0.000 E(NOE )=38.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.324 E(kin)=36.785 temperature=2.639 | | Etotal =125.700 grad(E)=0.302 E(BOND)=35.275 E(ANGL)=34.800 | | E(DIHE)=9.227 E(IMPR)=23.251 E(VDW )=33.052 E(ELEC)=77.817 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=6.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8115.751 E(kin)=3829.830 temperature=274.714 | | Etotal =-11945.581 grad(E)=26.282 E(BOND)=1467.041 E(ANGL)=1148.932 | | E(DIHE)=2290.579 E(IMPR)=280.186 E(VDW )=641.212 E(ELEC)=-17821.552 | | E(HARM)=0.000 E(CDIH)=12.861 E(NCS )=0.000 E(NOE )=35.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8089.262 E(kin)=3836.608 temperature=275.200 | | Etotal =-11925.869 grad(E)=26.053 E(BOND)=1426.134 E(ANGL)=1144.974 | | E(DIHE)=2290.921 E(IMPR)=284.950 E(VDW )=639.920 E(ELEC)=-17760.986 | | E(HARM)=0.000 E(CDIH)=13.563 E(NCS )=0.000 E(NOE )=34.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.830 E(kin)=21.299 temperature=1.528 | | Etotal =24.053 grad(E)=0.188 E(BOND)=23.705 E(ANGL)=27.867 | | E(DIHE)=5.823 E(IMPR)=7.044 E(VDW )=14.682 E(ELEC)=26.344 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=5.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7994.754 E(kin)=3865.147 temperature=277.248 | | Etotal =-11859.900 grad(E)=26.197 E(BOND)=1430.743 E(ANGL)=1158.626 | | E(DIHE)=2286.853 E(IMPR)=291.664 E(VDW )=615.357 E(ELEC)=-17693.345 | | E(HARM)=0.000 E(CDIH)=13.422 E(NCS )=0.000 E(NOE )=36.780 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.241 E(kin)=41.447 temperature=2.973 | | Etotal =111.988 grad(E)=0.290 E(BOND)=30.403 E(ANGL)=34.354 | | E(DIHE)=8.722 E(IMPR)=18.445 E(VDW )=35.459 E(ELEC)=89.163 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=6.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8158.654 E(kin)=3809.295 temperature=273.241 | | Etotal =-11967.949 grad(E)=25.997 E(BOND)=1459.852 E(ANGL)=1162.555 | | E(DIHE)=2299.286 E(IMPR)=273.526 E(VDW )=646.545 E(ELEC)=-17858.674 | | E(HARM)=0.000 E(CDIH)=12.146 E(NCS )=0.000 E(NOE )=36.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8166.649 E(kin)=3838.013 temperature=275.301 | | Etotal =-12004.662 grad(E)=25.934 E(BOND)=1417.953 E(ANGL)=1134.467 | | E(DIHE)=2297.251 E(IMPR)=276.495 E(VDW )=679.690 E(ELEC)=-17858.817 | | E(HARM)=0.000 E(CDIH)=13.488 E(NCS )=0.000 E(NOE )=34.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.519 E(kin)=24.941 temperature=1.789 | | Etotal =27.046 grad(E)=0.190 E(BOND)=22.814 E(ANGL)=24.342 | | E(DIHE)=3.657 E(IMPR)=8.799 E(VDW )=20.292 E(ELEC)=24.912 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=1.815 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8052.052 E(kin)=3856.102 temperature=276.599 | | Etotal =-11908.154 grad(E)=26.109 E(BOND)=1426.479 E(ANGL)=1150.573 | | E(DIHE)=2290.319 E(IMPR)=286.608 E(VDW )=636.801 E(ELEC)=-17748.503 | | E(HARM)=0.000 E(CDIH)=13.444 E(NCS )=0.000 E(NOE )=36.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.827 E(kin)=38.938 temperature=2.793 | | Etotal =115.159 grad(E)=0.289 E(BOND)=28.742 E(ANGL)=33.377 | | E(DIHE)=8.899 E(IMPR)=17.428 E(VDW )=43.534 E(ELEC)=107.664 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=5.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8254.452 E(kin)=3887.032 temperature=278.817 | | Etotal =-12141.483 grad(E)=25.486 E(BOND)=1371.786 E(ANGL)=1148.037 | | E(DIHE)=2267.165 E(IMPR)=289.023 E(VDW )=666.816 E(ELEC)=-17924.817 | | E(HARM)=0.000 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=31.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8209.638 E(kin)=3846.967 temperature=275.944 | | Etotal =-12056.605 grad(E)=25.884 E(BOND)=1407.759 E(ANGL)=1134.565 | | E(DIHE)=2286.870 E(IMPR)=285.823 E(VDW )=631.352 E(ELEC)=-17850.606 | | E(HARM)=0.000 E(CDIH)=13.160 E(NCS )=0.000 E(NOE )=34.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.149 E(kin)=28.573 temperature=2.050 | | Etotal =43.170 grad(E)=0.256 E(BOND)=25.638 E(ANGL)=26.053 | | E(DIHE)=9.080 E(IMPR)=11.593 E(VDW )=15.120 E(ELEC)=33.757 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=3.013 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8091.449 E(kin)=3853.818 temperature=276.435 | | Etotal =-11945.267 grad(E)=26.053 E(BOND)=1421.799 E(ANGL)=1146.571 | | E(DIHE)=2289.457 E(IMPR)=286.412 E(VDW )=635.439 E(ELEC)=-17774.029 | | E(HARM)=0.000 E(CDIH)=13.373 E(NCS )=0.000 E(NOE )=35.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.852 E(kin)=36.836 temperature=2.642 | | Etotal =120.599 grad(E)=0.298 E(BOND)=29.148 E(ANGL)=32.454 | | E(DIHE)=9.069 E(IMPR)=16.172 E(VDW )=38.525 E(ELEC)=104.562 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=5.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.01367 -0.05340 -0.01832 ang. mom. [amu A/ps] : -29615.50409 -70630.17359 -19542.18706 kin. ener. [Kcal/mol] : 0.94297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8573.330 E(kin)=3461.875 temperature=248.321 | | Etotal =-12035.204 grad(E)=26.004 E(BOND)=1348.035 E(ANGL)=1188.479 | | E(DIHE)=2267.165 E(IMPR)=378.610 E(VDW )=666.816 E(ELEC)=-17924.817 | | E(HARM)=0.000 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=31.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8933.776 E(kin)=3536.902 temperature=253.703 | | Etotal =-12470.679 grad(E)=24.639 E(BOND)=1358.684 E(ANGL)=1049.353 | | E(DIHE)=2280.056 E(IMPR)=259.547 E(VDW )=700.778 E(ELEC)=-18168.018 | | E(HARM)=0.000 E(CDIH)=10.728 E(NCS )=0.000 E(NOE )=38.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8791.596 E(kin)=3530.442 temperature=253.239 | | Etotal =-12322.039 grad(E)=25.239 E(BOND)=1359.598 E(ANGL)=1059.338 | | E(DIHE)=2285.712 E(IMPR)=290.982 E(VDW )=667.151 E(ELEC)=-18031.389 | | E(HARM)=0.000 E(CDIH)=12.001 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)=112.499 E(kin)=33.237 temperature=2.384 | | Etotal =100.177 grad(E)=0.397 E(BOND)=25.242 E(ANGL)=34.301 | | E(DIHE)=5.594 E(IMPR)=17.921 E(VDW )=25.182 E(ELEC)=81.620 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=4.954 | | 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 614164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9023.477 E(kin)=3539.235 temperature=253.870 | | Etotal =-12562.712 grad(E)=24.592 E(BOND)=1344.746 E(ANGL)=1010.578 | | E(DIHE)=2292.972 E(IMPR)=268.973 E(VDW )=753.130 E(ELEC)=-18278.362 | | E(HARM)=0.000 E(CDIH)=11.066 E(NCS )=0.000 E(NOE )=34.185 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8976.430 E(kin)=3496.382 temperature=250.796 | | Etotal =-12472.812 grad(E)=24.969 E(BOND)=1349.017 E(ANGL)=1037.259 | | E(DIHE)=2285.586 E(IMPR)=262.157 E(VDW )=764.095 E(ELEC)=-18221.251 | | E(HARM)=0.000 E(CDIH)=12.841 E(NCS )=0.000 E(NOE )=37.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.935 E(kin)=28.068 temperature=2.013 | | Etotal =36.039 grad(E)=0.287 E(BOND)=18.765 E(ANGL)=19.670 | | E(DIHE)=6.960 E(IMPR)=8.303 E(VDW )=36.259 E(ELEC)=41.039 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=4.342 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8884.013 E(kin)=3513.412 temperature=252.018 | | Etotal =-12397.425 grad(E)=25.104 E(BOND)=1354.308 E(ANGL)=1048.299 | | E(DIHE)=2285.649 E(IMPR)=276.569 E(VDW )=715.623 E(ELEC)=-18126.320 | | E(HARM)=0.000 E(CDIH)=12.421 E(NCS )=0.000 E(NOE )=36.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.750 E(kin)=35.161 temperature=2.522 | | Etotal =106.537 grad(E)=0.372 E(BOND)=22.861 E(ANGL)=30.060 | | E(DIHE)=6.314 E(IMPR)=20.069 E(VDW )=57.654 E(ELEC)=114.825 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=4.881 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9084.661 E(kin)=3491.998 temperature=250.482 | | Etotal =-12576.659 grad(E)=24.421 E(BOND)=1360.052 E(ANGL)=994.106 | | E(DIHE)=2300.578 E(IMPR)=240.135 E(VDW )=748.361 E(ELEC)=-18254.819 | | E(HARM)=0.000 E(CDIH)=12.037 E(NCS )=0.000 E(NOE )=22.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9061.206 E(kin)=3491.250 temperature=250.428 | | Etotal =-12552.457 grad(E)=24.813 E(BOND)=1342.639 E(ANGL)=1025.199 | | E(DIHE)=2285.360 E(IMPR)=264.212 E(VDW )=719.575 E(ELEC)=-18239.926 | | E(HARM)=0.000 E(CDIH)=14.387 E(NCS )=0.000 E(NOE )=36.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.109 E(kin)=21.105 temperature=1.514 | | Etotal =23.508 grad(E)=0.232 E(BOND)=20.696 E(ANGL)=17.291 | | E(DIHE)=5.651 E(IMPR)=15.890 E(VDW )=17.000 E(ELEC)=18.287 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=5.996 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8943.077 E(kin)=3506.025 temperature=251.488 | | Etotal =-12449.102 grad(E)=25.007 E(BOND)=1350.418 E(ANGL)=1040.599 | | E(DIHE)=2285.552 E(IMPR)=272.450 E(VDW )=716.940 E(ELEC)=-18164.189 | | E(HARM)=0.000 E(CDIH)=13.076 E(NCS )=0.000 E(NOE )=36.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.723 E(kin)=32.891 temperature=2.359 | | Etotal =114.421 grad(E)=0.359 E(BOND)=22.835 E(ANGL)=28.647 | | E(DIHE)=6.103 E(IMPR)=19.663 E(VDW )=48.122 E(ELEC)=108.487 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=5.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9110.829 E(kin)=3511.970 temperature=251.914 | | Etotal =-12622.799 grad(E)=24.453 E(BOND)=1354.140 E(ANGL)=1009.610 | | E(DIHE)=2277.655 E(IMPR)=245.625 E(VDW )=774.693 E(ELEC)=-18329.297 | | E(HARM)=0.000 E(CDIH)=7.252 E(NCS )=0.000 E(NOE )=37.521 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9075.654 E(kin)=3489.014 temperature=250.267 | | Etotal =-12564.668 grad(E)=24.809 E(BOND)=1340.203 E(ANGL)=1033.408 | | E(DIHE)=2283.899 E(IMPR)=262.731 E(VDW )=761.852 E(ELEC)=-18294.531 | | E(HARM)=0.000 E(CDIH)=10.772 E(NCS )=0.000 E(NOE )=36.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.629 E(kin)=22.518 temperature=1.615 | | Etotal =30.905 grad(E)=0.156 E(BOND)=20.964 E(ANGL)=18.937 | | E(DIHE)=7.674 E(IMPR)=11.849 E(VDW )=13.267 E(ELEC)=42.202 | | E(HARM)=0.000 E(CDIH)=2.624 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8976.222 E(kin)=3501.772 temperature=251.183 | | Etotal =-12477.994 grad(E)=24.957 E(BOND)=1347.864 E(ANGL)=1038.801 | | E(DIHE)=2285.139 E(IMPR)=270.020 E(VDW )=728.168 E(ELEC)=-18196.774 | | E(HARM)=0.000 E(CDIH)=12.500 E(NCS )=0.000 E(NOE )=36.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.312 E(kin)=31.502 temperature=2.260 | | Etotal =112.080 grad(E)=0.332 E(BOND)=22.815 E(ANGL)=26.736 | | E(DIHE)=6.570 E(IMPR)=18.514 E(VDW )=46.465 E(ELEC)=111.615 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=5.481 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : -0.07053 0.03567 0.01067 ang. mom. [amu A/ps] : -67680.23745 -38582.28591 77500.33189 kin. ener. [Kcal/mol] : 1.77748 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9317.452 E(kin)=3220.074 temperature=230.976 | | Etotal =-12537.526 grad(E)=25.197 E(BOND)=1330.466 E(ANGL)=1046.474 | | E(DIHE)=2277.655 E(IMPR)=317.709 E(VDW )=774.693 E(ELEC)=-18329.297 | | E(HARM)=0.000 E(CDIH)=7.252 E(NCS )=0.000 E(NOE )=37.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9763.438 E(kin)=3173.248 temperature=227.618 | | Etotal =-12936.686 grad(E)=23.963 E(BOND)=1289.465 E(ANGL)=931.045 | | E(DIHE)=2292.303 E(IMPR)=244.515 E(VDW )=780.561 E(ELEC)=-18524.393 | | E(HARM)=0.000 E(CDIH)=13.082 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9603.380 E(kin)=3190.186 temperature=228.833 | | Etotal =-12793.566 grad(E)=24.492 E(BOND)=1287.739 E(ANGL)=990.869 | | E(DIHE)=2279.180 E(IMPR)=260.174 E(VDW )=770.560 E(ELEC)=-18431.421 | | E(HARM)=0.000 E(CDIH)=11.705 E(NCS )=0.000 E(NOE )=37.629 | | 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)=133.707 E(kin)=35.949 temperature=2.579 | | Etotal =111.070 grad(E)=0.327 E(BOND)=27.044 E(ANGL)=30.976 | | E(DIHE)=5.060 E(IMPR)=14.554 E(VDW )=11.579 E(ELEC)=66.539 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=2.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9842.855 E(kin)=3115.294 temperature=223.460 | | Etotal =-12958.148 grad(E)=24.107 E(BOND)=1305.146 E(ANGL)=930.981 | | E(DIHE)=2280.311 E(IMPR)=252.217 E(VDW )=786.955 E(ELEC)=-18557.399 | | E(HARM)=0.000 E(CDIH)=10.106 E(NCS )=0.000 E(NOE )=33.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9801.770 E(kin)=3145.281 temperature=225.611 | | Etotal =-12947.051 grad(E)=24.108 E(BOND)=1268.979 E(ANGL)=954.118 | | E(DIHE)=2287.285 E(IMPR)=247.024 E(VDW )=745.191 E(ELEC)=-18496.758 | | E(HARM)=0.000 E(CDIH)=11.206 E(NCS )=0.000 E(NOE )=35.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.337 E(kin)=20.446 temperature=1.467 | | Etotal =33.254 grad(E)=0.163 E(BOND)=23.737 E(ANGL)=15.327 | | E(DIHE)=4.596 E(IMPR)=10.032 E(VDW )=26.219 E(ELEC)=31.865 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=2.211 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9702.575 E(kin)=3167.733 temperature=227.222 | | Etotal =-12870.308 grad(E)=24.300 E(BOND)=1278.359 E(ANGL)=972.494 | | E(DIHE)=2283.232 E(IMPR)=253.599 E(VDW )=757.876 E(ELEC)=-18464.089 | | E(HARM)=0.000 E(CDIH)=11.456 E(NCS )=0.000 E(NOE )=36.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.391 E(kin)=36.869 temperature=2.645 | | Etotal =112.297 grad(E)=0.322 E(BOND)=27.118 E(ANGL)=30.576 | | E(DIHE)=6.308 E(IMPR)=14.123 E(VDW )=23.909 E(ELEC)=61.552 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=2.401 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9877.484 E(kin)=3142.428 temperature=225.407 | | Etotal =-13019.912 grad(E)=23.953 E(BOND)=1285.745 E(ANGL)=937.215 | | E(DIHE)=2272.667 E(IMPR)=245.800 E(VDW )=827.894 E(ELEC)=-18632.758 | | E(HARM)=0.000 E(CDIH)=11.861 E(NCS )=0.000 E(NOE )=31.664 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9850.893 E(kin)=3141.577 temperature=225.346 | | Etotal =-12992.470 grad(E)=24.025 E(BOND)=1267.924 E(ANGL)=946.201 | | E(DIHE)=2281.443 E(IMPR)=248.459 E(VDW )=816.129 E(ELEC)=-18598.761 | | E(HARM)=0.000 E(CDIH)=11.909 E(NCS )=0.000 E(NOE )=34.227 | | 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)=14.808 E(kin)=18.808 temperature=1.349 | | Etotal =23.922 grad(E)=0.139 E(BOND)=20.314 E(ANGL)=14.633 | | E(DIHE)=9.696 E(IMPR)=7.114 E(VDW )=10.504 E(ELEC)=21.622 | | E(HARM)=0.000 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=2.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9752.014 E(kin)=3159.015 temperature=226.597 | | Etotal =-12911.029 grad(E)=24.208 E(BOND)=1274.881 E(ANGL)=963.729 | | E(DIHE)=2282.636 E(IMPR)=251.886 E(VDW )=777.293 E(ELEC)=-18508.980 | | E(HARM)=0.000 E(CDIH)=11.607 E(NCS )=0.000 E(NOE )=35.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.153 E(kin)=34.295 temperature=2.460 | | Etotal =109.152 grad(E)=0.304 E(BOND)=25.534 E(ANGL)=29.125 | | E(DIHE)=7.654 E(IMPR)=12.478 E(VDW )=34.234 E(ELEC)=81.926 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=2.760 | | 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 620594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9844.680 E(kin)=3167.929 temperature=227.236 | | Etotal =-13012.609 grad(E)=23.743 E(BOND)=1256.791 E(ANGL)=982.550 | | E(DIHE)=2269.722 E(IMPR)=231.910 E(VDW )=765.056 E(ELEC)=-18572.140 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=45.441 | | 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)=-9882.575 E(kin)=3132.653 temperature=224.706 | | Etotal =-13015.227 grad(E)=24.023 E(BOND)=1260.899 E(ANGL)=947.406 | | E(DIHE)=2271.468 E(IMPR)=248.703 E(VDW )=796.857 E(ELEC)=-18585.636 | | E(HARM)=0.000 E(CDIH)=12.012 E(NCS )=0.000 E(NOE )=33.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.694 E(kin)=22.086 temperature=1.584 | | Etotal =28.952 grad(E)=0.177 E(BOND)=25.006 E(ANGL)=19.927 | | E(DIHE)=7.914 E(IMPR)=14.006 E(VDW )=16.131 E(ELEC)=27.150 | | E(HARM)=0.000 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=5.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9784.654 E(kin)=3152.424 temperature=226.124 | | Etotal =-12937.078 grad(E)=24.162 E(BOND)=1271.385 E(ANGL)=959.649 | | E(DIHE)=2279.844 E(IMPR)=251.090 E(VDW )=782.184 E(ELEC)=-18528.144 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=35.205 | | 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 200 steps ----------------------- | E(kin)+E(total)=128.697 E(kin)=33.680 temperature=2.416 | | Etotal =105.740 grad(E)=0.289 E(BOND)=26.115 E(ANGL)=28.025 | | E(DIHE)=9.109 E(IMPR)=12.951 E(VDW )=31.871 E(ELEC)=79.498 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=3.800 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.02551 -0.00014 -0.02283 ang. mom. [amu A/ps] : 101326.02358 -96125.02624 167442.91734 kin. ener. [Kcal/mol] : 0.32752 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10155.256 E(kin)=2821.851 temperature=202.412 | | Etotal =-12977.106 grad(E)=23.926 E(BOND)=1235.735 E(ANGL)=1021.133 | | E(DIHE)=2269.722 E(IMPR)=249.886 E(VDW )=765.056 E(ELEC)=-18572.140 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=45.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10589.363 E(kin)=2784.883 temperature=199.760 | | Etotal =-13374.246 grad(E)=22.866 E(BOND)=1225.073 E(ANGL)=883.003 | | E(DIHE)=2267.062 E(IMPR)=233.032 E(VDW )=822.046 E(ELEC)=-18844.327 | | E(HARM)=0.000 E(CDIH)=11.020 E(NCS )=0.000 E(NOE )=28.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10429.206 E(kin)=2840.230 temperature=203.730 | | Etotal =-13269.436 grad(E)=23.211 E(BOND)=1217.769 E(ANGL)=887.911 | | E(DIHE)=2271.536 E(IMPR)=237.447 E(VDW )=781.786 E(ELEC)=-18712.738 | | E(HARM)=0.000 E(CDIH)=12.299 E(NCS )=0.000 E(NOE )=34.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.730 E(kin)=33.601 temperature=2.410 | | Etotal =107.201 grad(E)=0.290 E(BOND)=28.186 E(ANGL)=31.791 | | E(DIHE)=5.120 E(IMPR)=7.255 E(VDW )=15.251 E(ELEC)=76.049 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=5.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10661.700 E(kin)=2792.461 temperature=200.304 | | Etotal =-13454.161 grad(E)=23.013 E(BOND)=1226.873 E(ANGL)=854.012 | | E(DIHE)=2288.847 E(IMPR)=220.417 E(VDW )=899.320 E(ELEC)=-18988.621 | | E(HARM)=0.000 E(CDIH)=10.732 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10629.983 E(kin)=2798.036 temperature=200.704 | | Etotal =-13428.019 grad(E)=22.789 E(BOND)=1201.847 E(ANGL)=860.170 | | E(DIHE)=2277.398 E(IMPR)=226.180 E(VDW )=858.305 E(ELEC)=-18895.694 | | E(HARM)=0.000 E(CDIH)=11.117 E(NCS )=0.000 E(NOE )=32.657 | | 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)=21.799 E(kin)=15.423 temperature=1.106 | | Etotal =25.240 grad(E)=0.193 E(BOND)=27.555 E(ANGL)=17.473 | | E(DIHE)=6.232 E(IMPR)=7.340 E(VDW )=30.802 E(ELEC)=59.328 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=2.373 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10529.594 E(kin)=2819.133 temperature=202.217 | | Etotal =-13348.727 grad(E)=23.000 E(BOND)=1209.808 E(ANGL)=874.041 | | E(DIHE)=2274.467 E(IMPR)=231.814 E(VDW )=820.046 E(ELEC)=-18804.216 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=33.605 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.334 E(kin)=33.594 temperature=2.410 | | Etotal =111.138 grad(E)=0.325 E(BOND)=28.987 E(ANGL)=29.161 | | E(DIHE)=6.412 E(IMPR)=9.219 E(VDW )=45.326 E(ELEC)=114.105 | | E(HARM)=0.000 E(CDIH)=2.159 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 | ------------------------------------------------------------------------------- NBONDS: found 621566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10724.786 E(kin)=2826.207 temperature=202.724 | | Etotal =-13550.993 grad(E)=22.352 E(BOND)=1156.516 E(ANGL)=827.525 | | E(DIHE)=2284.657 E(IMPR)=210.693 E(VDW )=890.992 E(ELEC)=-18966.331 | | E(HARM)=0.000 E(CDIH)=12.674 E(NCS )=0.000 E(NOE )=32.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10693.712 E(kin)=2795.967 temperature=200.555 | | Etotal =-13489.679 grad(E)=22.646 E(BOND)=1192.356 E(ANGL)=851.057 | | E(DIHE)=2280.357 E(IMPR)=218.681 E(VDW )=917.221 E(ELEC)=-18989.985 | | E(HARM)=0.000 E(CDIH)=10.026 E(NCS )=0.000 E(NOE )=30.608 | | 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)=13.920 E(kin)=18.189 temperature=1.305 | | Etotal =24.151 grad(E)=0.207 E(BOND)=27.191 E(ANGL)=17.413 | | E(DIHE)=5.173 E(IMPR)=6.794 E(VDW )=12.723 E(ELEC)=21.994 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=2.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10584.300 E(kin)=2811.411 temperature=201.663 | | Etotal =-13395.711 grad(E)=22.882 E(BOND)=1203.991 E(ANGL)=866.379 | | E(DIHE)=2276.430 E(IMPR)=227.436 E(VDW )=852.437 E(ELEC)=-18866.139 | | E(HARM)=0.000 E(CDIH)=11.147 E(NCS )=0.000 E(NOE )=32.606 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.469 E(kin)=31.335 temperature=2.248 | | Etotal =113.331 grad(E)=0.335 E(BOND)=29.569 E(ANGL)=28.025 | | E(DIHE)=6.636 E(IMPR)=10.506 E(VDW )=59.347 E(ELEC)=128.492 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=3.970 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10763.571 E(kin)=2796.319 temperature=200.580 | | Etotal =-13559.890 grad(E)=22.363 E(BOND)=1155.253 E(ANGL)=855.767 | | E(DIHE)=2276.191 E(IMPR)=217.050 E(VDW )=949.208 E(ELEC)=-19064.670 | | E(HARM)=0.000 E(CDIH)=11.637 E(NCS )=0.000 E(NOE )=39.675 | | 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)=-10751.559 E(kin)=2792.166 temperature=200.282 | | Etotal =-13543.725 grad(E)=22.572 E(BOND)=1184.248 E(ANGL)=850.915 | | E(DIHE)=2281.370 E(IMPR)=217.882 E(VDW )=919.338 E(ELEC)=-19041.846 | | E(HARM)=0.000 E(CDIH)=11.074 E(NCS )=0.000 E(NOE )=33.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.094 E(kin)=16.905 temperature=1.213 | | Etotal =20.081 grad(E)=0.160 E(BOND)=22.218 E(ANGL)=13.655 | | E(DIHE)=4.516 E(IMPR)=10.501 E(VDW )=17.519 E(ELEC)=35.226 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=2.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10626.115 E(kin)=2806.600 temperature=201.318 | | Etotal =-13432.715 grad(E)=22.804 E(BOND)=1199.055 E(ANGL)=862.513 | | E(DIHE)=2277.665 E(IMPR)=225.048 E(VDW )=869.163 E(ELEC)=-18910.066 | | E(HARM)=0.000 E(CDIH)=11.129 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)=138.791 E(kin)=29.620 temperature=2.125 | | Etotal =117.650 grad(E)=0.330 E(BOND)=29.193 E(ANGL)=26.086 | | E(DIHE)=6.535 E(IMPR)=11.290 E(VDW )=59.644 E(ELEC)=135.947 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=3.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.02320 -0.04521 0.01584 ang. mom. [amu A/ps] : -23038.53233 -2228.79355 70029.71837 kin. ener. [Kcal/mol] : 0.79192 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11115.354 E(kin)=2422.391 temperature=173.758 | | Etotal =-13537.745 grad(E)=22.439 E(BOND)=1137.035 E(ANGL)=889.062 | | E(DIHE)=2276.191 E(IMPR)=224.117 E(VDW )=949.208 E(ELEC)=-19064.670 | | E(HARM)=0.000 E(CDIH)=11.637 E(NCS )=0.000 E(NOE )=39.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11460.443 E(kin)=2486.582 temperature=178.363 | | Etotal =-13947.026 grad(E)=21.435 E(BOND)=1104.650 E(ANGL)=756.532 | | E(DIHE)=2284.873 E(IMPR)=214.078 E(VDW )=947.438 E(ELEC)=-19288.197 | | E(HARM)=0.000 E(CDIH)=9.567 E(NCS )=0.000 E(NOE )=24.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11304.719 E(kin)=2483.358 temperature=178.132 | | Etotal =-13788.077 grad(E)=21.676 E(BOND)=1133.909 E(ANGL)=792.045 | | E(DIHE)=2284.454 E(IMPR)=209.572 E(VDW )=925.760 E(ELEC)=-19177.089 | | E(HARM)=0.000 E(CDIH)=11.100 E(NCS )=0.000 E(NOE )=32.173 | | 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)=108.329 E(kin)=20.164 temperature=1.446 | | Etotal =102.949 grad(E)=0.280 E(BOND)=25.700 E(ANGL)=22.936 | | E(DIHE)=3.249 E(IMPR)=7.606 E(VDW )=18.901 E(ELEC)=60.602 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=4.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11491.793 E(kin)=2418.223 temperature=173.460 | | Etotal =-13910.016 grad(E)=21.341 E(BOND)=1157.020 E(ANGL)=775.768 | | E(DIHE)=2285.795 E(IMPR)=198.416 E(VDW )=946.348 E(ELEC)=-19314.484 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=33.728 | | 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)=-11480.605 E(kin)=2441.583 temperature=175.135 | | Etotal =-13922.188 grad(E)=21.304 E(BOND)=1116.518 E(ANGL)=781.087 | | E(DIHE)=2281.622 E(IMPR)=204.991 E(VDW )=949.885 E(ELEC)=-19295.946 | | E(HARM)=0.000 E(CDIH)=10.651 E(NCS )=0.000 E(NOE )=29.004 | | 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)=9.520 E(kin)=17.553 temperature=1.259 | | Etotal =18.151 grad(E)=0.135 E(BOND)=20.231 E(ANGL)=11.930 | | E(DIHE)=5.697 E(IMPR)=6.380 E(VDW )=8.934 E(ELEC)=22.919 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=2.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11392.662 E(kin)=2462.470 temperature=176.633 | | Etotal =-13855.133 grad(E)=21.490 E(BOND)=1125.214 E(ANGL)=786.566 | | E(DIHE)=2283.038 E(IMPR)=207.281 E(VDW )=937.822 E(ELEC)=-19236.517 | | E(HARM)=0.000 E(CDIH)=10.875 E(NCS )=0.000 E(NOE )=30.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.820 E(kin)=28.171 temperature=2.021 | | Etotal =99.802 grad(E)=0.288 E(BOND)=24.709 E(ANGL)=19.084 | | E(DIHE)=4.849 E(IMPR)=7.384 E(VDW )=19.080 E(ELEC)=75.038 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=4.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11495.517 E(kin)=2431.170 temperature=174.388 | | Etotal =-13926.687 grad(E)=21.248 E(BOND)=1128.119 E(ANGL)=785.716 | | E(DIHE)=2266.833 E(IMPR)=203.866 E(VDW )=989.203 E(ELEC)=-19341.432 | | E(HARM)=0.000 E(CDIH)=9.613 E(NCS )=0.000 E(NOE )=31.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11494.320 E(kin)=2440.262 temperature=175.040 | | Etotal =-13934.582 grad(E)=21.294 E(BOND)=1113.235 E(ANGL)=773.556 | | E(DIHE)=2273.027 E(IMPR)=202.848 E(VDW )=975.065 E(ELEC)=-19317.056 | | E(HARM)=0.000 E(CDIH)=10.377 E(NCS )=0.000 E(NOE )=34.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.507 E(kin)=12.601 temperature=0.904 | | Etotal =14.099 grad(E)=0.107 E(BOND)=17.491 E(ANGL)=11.696 | | E(DIHE)=5.372 E(IMPR)=6.210 E(VDW )=17.123 E(ELEC)=24.496 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=2.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11426.548 E(kin)=2455.067 temperature=176.102 | | Etotal =-13881.616 grad(E)=21.425 E(BOND)=1121.221 E(ANGL)=782.230 | | E(DIHE)=2279.701 E(IMPR)=205.804 E(VDW )=950.236 E(ELEC)=-19263.363 | | E(HARM)=0.000 E(CDIH)=10.709 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)=106.858 E(kin)=26.299 temperature=1.886 | | Etotal =90.051 grad(E)=0.260 E(BOND)=23.257 E(ANGL)=18.056 | | E(DIHE)=6.896 E(IMPR)=7.319 E(VDW )=25.469 E(ELEC)=73.452 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=4.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11504.753 E(kin)=2439.167 temperature=174.962 | | Etotal =-13943.920 grad(E)=21.116 E(BOND)=1099.916 E(ANGL)=790.332 | | E(DIHE)=2269.467 E(IMPR)=212.167 E(VDW )=947.453 E(ELEC)=-19309.164 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=39.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11498.912 E(kin)=2440.764 temperature=175.076 | | Etotal =-13939.676 grad(E)=21.307 E(BOND)=1116.910 E(ANGL)=788.125 | | E(DIHE)=2269.507 E(IMPR)=203.273 E(VDW )=973.164 E(ELEC)=-19333.717 | | E(HARM)=0.000 E(CDIH)=9.365 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)=8.359 E(kin)=14.719 temperature=1.056 | | Etotal =15.927 grad(E)=0.159 E(BOND)=16.699 E(ANGL)=15.579 | | E(DIHE)=3.037 E(IMPR)=6.569 E(VDW )=24.357 E(ELEC)=25.470 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=1.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11444.639 E(kin)=2451.492 temperature=175.846 | | Etotal =-13896.131 grad(E)=21.395 E(BOND)=1120.143 E(ANGL)=783.703 | | E(DIHE)=2277.152 E(IMPR)=205.171 E(VDW )=955.968 E(ELEC)=-19280.952 | | E(HARM)=0.000 E(CDIH)=10.373 E(NCS )=0.000 E(NOE )=32.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.792 E(kin)=24.723 temperature=1.773 | | Etotal =82.325 grad(E)=0.244 E(BOND)=21.883 E(ANGL)=17.655 | | E(DIHE)=7.580 E(IMPR)=7.223 E(VDW )=27.081 E(ELEC)=71.671 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=3.715 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.02717 0.04976 -0.00894 ang. mom. [amu A/ps] : -76721.23763 59604.25611 31680.63912 kin. ener. [Kcal/mol] : 0.92042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11809.203 E(kin)=2105.218 temperature=151.008 | | Etotal =-13914.420 grad(E)=21.287 E(BOND)=1090.360 E(ANGL)=822.341 | | E(DIHE)=2269.467 E(IMPR)=219.214 E(VDW )=947.453 E(ELEC)=-19309.164 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=39.502 | | 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 627478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12211.578 E(kin)=2093.310 temperature=150.153 | | Etotal =-14304.889 grad(E)=19.824 E(BOND)=1063.866 E(ANGL)=710.137 | | E(DIHE)=2259.203 E(IMPR)=191.589 E(VDW )=979.369 E(ELEC)=-19552.044 | | E(HARM)=0.000 E(CDIH)=10.585 E(NCS )=0.000 E(NOE )=32.406 | | 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)=-12064.611 E(kin)=2139.756 temperature=153.485 | | Etotal =-14204.367 grad(E)=20.011 E(BOND)=1046.793 E(ANGL)=733.671 | | E(DIHE)=2261.270 E(IMPR)=201.848 E(VDW )=942.149 E(ELEC)=-19432.426 | | E(HARM)=0.000 E(CDIH)=8.816 E(NCS )=0.000 E(NOE )=33.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.117 E(kin)=27.470 temperature=1.970 | | Etotal =99.306 grad(E)=0.322 E(BOND)=20.161 E(ANGL)=29.189 | | E(DIHE)=5.347 E(IMPR)=9.013 E(VDW )=20.507 E(ELEC)=71.831 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=1.906 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12260.505 E(kin)=2075.809 temperature=148.898 | | Etotal =-14336.314 grad(E)=19.408 E(BOND)=1055.401 E(ANGL)=698.854 | | E(DIHE)=2282.898 E(IMPR)=184.093 E(VDW )=1064.260 E(ELEC)=-19661.262 | | E(HARM)=0.000 E(CDIH)=10.870 E(NCS )=0.000 E(NOE )=28.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12245.874 E(kin)=2096.028 temperature=150.348 | | Etotal =-14341.902 grad(E)=19.590 E(BOND)=1031.089 E(ANGL)=698.922 | | E(DIHE)=2274.072 E(IMPR)=183.256 E(VDW )=1008.520 E(ELEC)=-19580.051 | | E(HARM)=0.000 E(CDIH)=10.296 E(NCS )=0.000 E(NOE )=31.995 | | 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)=23.209 E(kin)=16.893 temperature=1.212 | | Etotal =25.645 grad(E)=0.182 E(BOND)=16.802 E(ANGL)=14.723 | | E(DIHE)=7.207 E(IMPR)=5.471 E(VDW )=21.225 E(ELEC)=37.575 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=2.144 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12155.242 E(kin)=2117.892 temperature=151.917 | | Etotal =-14273.134 grad(E)=19.800 E(BOND)=1038.941 E(ANGL)=716.296 | | E(DIHE)=2267.671 E(IMPR)=192.552 E(VDW )=975.335 E(ELEC)=-19506.238 | | E(HARM)=0.000 E(CDIH)=9.556 E(NCS )=0.000 E(NOE )=32.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.770 E(kin)=31.591 temperature=2.266 | | Etotal =99.943 grad(E)=0.336 E(BOND)=20.151 E(ANGL)=28.918 | | E(DIHE)=9.014 E(IMPR)=11.916 E(VDW )=39.202 E(ELEC)=93.457 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=2.166 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12325.295 E(kin)=2101.615 temperature=150.749 | | Etotal =-14426.910 grad(E)=19.424 E(BOND)=1031.785 E(ANGL)=692.096 | | E(DIHE)=2278.126 E(IMPR)=187.505 E(VDW )=1098.014 E(ELEC)=-19756.775 | | E(HARM)=0.000 E(CDIH)=11.498 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12284.682 E(kin)=2100.241 temperature=150.651 | | Etotal =-14384.923 grad(E)=19.495 E(BOND)=1030.345 E(ANGL)=698.092 | | E(DIHE)=2287.157 E(IMPR)=189.115 E(VDW )=1085.917 E(ELEC)=-19715.850 | | E(HARM)=0.000 E(CDIH)=10.480 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)=26.175 E(kin)=17.636 temperature=1.265 | | Etotal =31.992 grad(E)=0.144 E(BOND)=16.066 E(ANGL)=13.606 | | E(DIHE)=5.201 E(IMPR)=6.137 E(VDW )=9.727 E(ELEC)=31.281 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=2.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12198.389 E(kin)=2112.008 temperature=151.495 | | Etotal =-14310.397 grad(E)=19.699 E(BOND)=1036.076 E(ANGL)=710.228 | | E(DIHE)=2274.167 E(IMPR)=191.406 E(VDW )=1012.195 E(ELEC)=-19576.109 | | E(HARM)=0.000 E(CDIH)=9.864 E(NCS )=0.000 E(NOE )=31.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.403 E(kin)=28.953 temperature=2.077 | | Etotal =98.880 grad(E)=0.321 E(BOND)=19.317 E(ANGL)=26.322 | | E(DIHE)=12.148 E(IMPR)=10.481 E(VDW )=61.429 E(ELEC)=126.145 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=2.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12329.045 E(kin)=2116.826 temperature=151.840 | | Etotal =-14445.871 grad(E)=19.119 E(BOND)=1034.341 E(ANGL)=682.863 | | E(DIHE)=2260.800 E(IMPR)=186.850 E(VDW )=1035.509 E(ELEC)=-19685.446 | | E(HARM)=0.000 E(CDIH)=6.974 E(NCS )=0.000 E(NOE )=32.239 | | 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)=-12335.906 E(kin)=2091.657 temperature=150.035 | | Etotal =-14427.563 grad(E)=19.375 E(BOND)=1029.226 E(ANGL)=692.533 | | E(DIHE)=2275.113 E(IMPR)=185.601 E(VDW )=1055.316 E(ELEC)=-19707.352 | | E(HARM)=0.000 E(CDIH)=9.830 E(NCS )=0.000 E(NOE )=32.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.027 E(kin)=13.644 temperature=0.979 | | Etotal =13.677 grad(E)=0.151 E(BOND)=15.674 E(ANGL)=10.323 | | E(DIHE)=8.586 E(IMPR)=4.066 E(VDW )=12.815 E(ELEC)=16.985 | | E(HARM)=0.000 E(CDIH)=2.055 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 200 steps ----------------------------- | E(kin)+E(total)=-12232.768 E(kin)=2106.921 temperature=151.130 | | Etotal =-14339.689 grad(E)=19.618 E(BOND)=1034.363 E(ANGL)=705.804 | | E(DIHE)=2274.403 E(IMPR)=189.955 E(VDW )=1022.976 E(ELEC)=-19608.920 | | E(HARM)=0.000 E(CDIH)=9.856 E(NCS )=0.000 E(NOE )=31.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.103 E(kin)=27.439 temperature=1.968 | | Etotal =99.768 grad(E)=0.320 E(BOND)=18.711 E(ANGL)=24.596 | | E(DIHE)=11.370 E(IMPR)=9.635 E(VDW )=56.744 E(ELEC)=123.435 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=2.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : -0.02197 -0.01841 -0.00921 ang. mom. [amu A/ps] : 11188.03792 19355.95631 -123.59401 kin. ener. [Kcal/mol] : 0.25334 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12661.682 E(kin)=1752.639 temperature=125.717 | | Etotal =-14414.321 grad(E)=19.301 E(BOND)=1034.341 E(ANGL)=710.658 | | E(DIHE)=2260.800 E(IMPR)=190.604 E(VDW )=1035.509 E(ELEC)=-19685.446 | | E(HARM)=0.000 E(CDIH)=6.974 E(NCS )=0.000 E(NOE )=32.239 | | 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 631198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13001.780 E(kin)=1749.991 temperature=125.527 | | Etotal =-14751.771 grad(E)=18.251 E(BOND)=964.025 E(ANGL)=595.553 | | E(DIHE)=2278.477 E(IMPR)=173.000 E(VDW )=1115.230 E(ELEC)=-19918.711 | | E(HARM)=0.000 E(CDIH)=8.012 E(NCS )=0.000 E(NOE )=32.643 | | 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)=-12873.610 E(kin)=1784.235 temperature=127.983 | | Etotal =-14657.845 grad(E)=18.346 E(BOND)=967.038 E(ANGL)=634.433 | | E(DIHE)=2270.334 E(IMPR)=174.686 E(VDW )=1050.798 E(ELEC)=-19796.050 | | E(HARM)=0.000 E(CDIH)=9.682 E(NCS )=0.000 E(NOE )=31.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.352 E(kin)=21.643 temperature=1.552 | | Etotal =84.977 grad(E)=0.305 E(BOND)=35.424 E(ANGL)=26.091 | | E(DIHE)=5.514 E(IMPR)=6.097 E(VDW )=35.010 E(ELEC)=83.521 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=2.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13080.302 E(kin)=1737.712 temperature=124.646 | | Etotal =-14818.014 grad(E)=17.924 E(BOND)=978.585 E(ANGL)=603.476 | | E(DIHE)=2277.439 E(IMPR)=170.790 E(VDW )=1081.088 E(ELEC)=-19969.240 | | E(HARM)=0.000 E(CDIH)=9.762 E(NCS )=0.000 E(NOE )=30.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13036.661 E(kin)=1751.719 temperature=125.651 | | Etotal =-14788.379 grad(E)=17.945 E(BOND)=949.870 E(ANGL)=611.480 | | E(DIHE)=2277.506 E(IMPR)=168.663 E(VDW )=1120.112 E(ELEC)=-19958.755 | | E(HARM)=0.000 E(CDIH)=10.605 E(NCS )=0.000 E(NOE )=32.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.826 E(kin)=12.643 temperature=0.907 | | Etotal =26.587 grad(E)=0.158 E(BOND)=30.290 E(ANGL)=9.428 | | E(DIHE)=4.338 E(IMPR)=6.366 E(VDW )=18.825 E(ELEC)=30.556 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=2.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12955.135 E(kin)=1767.977 temperature=126.817 | | Etotal =-14723.112 grad(E)=18.145 E(BOND)=958.454 E(ANGL)=622.957 | | E(DIHE)=2273.920 E(IMPR)=171.674 E(VDW )=1085.455 E(ELEC)=-19877.403 | | E(HARM)=0.000 E(CDIH)=10.144 E(NCS )=0.000 E(NOE )=31.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.102 E(kin)=24.051 temperature=1.725 | | Etotal =90.685 grad(E)=0.315 E(BOND)=34.057 E(ANGL)=22.727 | | E(DIHE)=6.122 E(IMPR)=6.922 E(VDW )=44.622 E(ELEC)=102.825 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=2.559 | | 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 632134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13082.468 E(kin)=1732.307 temperature=124.259 | | Etotal =-14814.775 grad(E)=17.893 E(BOND)=992.005 E(ANGL)=606.988 | | E(DIHE)=2267.130 E(IMPR)=167.310 E(VDW )=1074.224 E(ELEC)=-19955.877 | | E(HARM)=0.000 E(CDIH)=8.783 E(NCS )=0.000 E(NOE )=24.663 | | 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)=-13079.925 E(kin)=1742.450 temperature=124.986 | | Etotal =-14822.375 grad(E)=17.853 E(BOND)=948.060 E(ANGL)=609.988 | | E(DIHE)=2277.022 E(IMPR)=160.588 E(VDW )=1090.980 E(ELEC)=-19948.589 | | E(HARM)=0.000 E(CDIH)=9.434 E(NCS )=0.000 E(NOE )=30.143 | | 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)=6.427 E(kin)=12.732 temperature=0.913 | | Etotal =13.110 grad(E)=0.128 E(BOND)=32.055 E(ANGL)=14.654 | | E(DIHE)=5.092 E(IMPR)=5.349 E(VDW )=12.329 E(ELEC)=32.714 | | E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=3.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12996.732 E(kin)=1759.468 temperature=126.207 | | Etotal =-14756.200 grad(E)=18.048 E(BOND)=954.989 E(ANGL)=618.634 | | E(DIHE)=2274.954 E(IMPR)=167.979 E(VDW )=1087.297 E(ELEC)=-19901.131 | | E(HARM)=0.000 E(CDIH)=9.907 E(NCS )=0.000 E(NOE )=31.172 | | 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)=107.499 E(kin)=24.176 temperature=1.734 | | Etotal =87.917 grad(E)=0.301 E(BOND)=33.760 E(ANGL)=21.291 | | E(DIHE)=5.980 E(IMPR)=8.294 E(VDW )=37.214 E(ELEC)=92.366 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=2.828 | | 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 633081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13031.473 E(kin)=1732.135 temperature=124.246 | | Etotal =-14763.607 grad(E)=18.186 E(BOND)=993.321 E(ANGL)=623.736 | | E(DIHE)=2271.051 E(IMPR)=161.769 E(VDW )=1117.052 E(ELEC)=-19973.757 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=33.129 | | 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)=-13067.494 E(kin)=1736.879 temperature=124.587 | | Etotal =-14804.373 grad(E)=17.914 E(BOND)=941.133 E(ANGL)=625.567 | | E(DIHE)=2267.497 E(IMPR)=168.065 E(VDW )=1080.006 E(ELEC)=-19925.790 | | E(HARM)=0.000 E(CDIH)=8.630 E(NCS )=0.000 E(NOE )=30.519 | | 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)=13.738 E(kin)=11.208 temperature=0.804 | | Etotal =20.767 grad(E)=0.129 E(BOND)=27.531 E(ANGL)=9.170 | | E(DIHE)=3.974 E(IMPR)=5.734 E(VDW )=26.917 E(ELEC)=35.385 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=3.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13014.422 E(kin)=1753.821 temperature=125.802 | | Etotal =-14768.243 grad(E)=18.015 E(BOND)=951.525 E(ANGL)=620.367 | | E(DIHE)=2273.090 E(IMPR)=168.000 E(VDW )=1085.474 E(ELEC)=-19907.296 | | E(HARM)=0.000 E(CDIH)=9.588 E(NCS )=0.000 E(NOE )=31.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.250 E(kin)=23.779 temperature=1.706 | | Etotal =79.624 grad(E)=0.275 E(BOND)=32.868 E(ANGL)=19.236 | | E(DIHE)=6.418 E(IMPR)=7.734 E(VDW )=35.068 E(ELEC)=82.618 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=2.994 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00504 0.01664 -0.00183 ang. mom. [amu A/ps] : 13000.70531 -34345.46491 23064.07020 kin. ener. [Kcal/mol] : 0.08539 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13345.627 E(kin)=1395.497 temperature=100.099 | | Etotal =-14741.124 grad(E)=18.313 E(BOND)=993.321 E(ANGL)=646.219 | | E(DIHE)=2271.051 E(IMPR)=161.769 E(VDW )=1117.052 E(ELEC)=-19973.757 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=33.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13777.110 E(kin)=1409.028 temperature=101.070 | | Etotal =-15186.138 grad(E)=15.961 E(BOND)=895.136 E(ANGL)=546.440 | | E(DIHE)=2270.474 E(IMPR)=150.207 E(VDW )=1107.449 E(ELEC)=-20193.814 | | E(HARM)=0.000 E(CDIH)=8.565 E(NCS )=0.000 E(NOE )=29.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13614.600 E(kin)=1446.223 temperature=103.738 | | Etotal =-15060.823 grad(E)=16.565 E(BOND)=871.461 E(ANGL)=560.998 | | E(DIHE)=2269.694 E(IMPR)=157.279 E(VDW )=1084.805 E(ELEC)=-20043.256 | | E(HARM)=0.000 E(CDIH)=7.748 E(NCS )=0.000 E(NOE )=30.449 | | 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)=134.391 E(kin)=28.636 temperature=2.054 | | Etotal =113.342 grad(E)=0.466 E(BOND)=31.037 E(ANGL)=19.726 | | E(DIHE)=3.360 E(IMPR)=7.901 E(VDW )=12.637 E(ELEC)=74.099 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=1.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13861.613 E(kin)=1389.288 temperature=99.654 | | Etotal =-15250.901 grad(E)=15.868 E(BOND)=898.288 E(ANGL)=519.976 | | E(DIHE)=2272.525 E(IMPR)=157.068 E(VDW )=1210.089 E(ELEC)=-20347.520 | | E(HARM)=0.000 E(CDIH)=8.971 E(NCS )=0.000 E(NOE )=29.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13820.978 E(kin)=1404.092 temperature=100.716 | | Etotal =-15225.070 grad(E)=15.986 E(BOND)=858.986 E(ANGL)=528.913 | | E(DIHE)=2273.568 E(IMPR)=147.635 E(VDW )=1173.480 E(ELEC)=-20248.334 | | E(HARM)=0.000 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=32.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.981 E(kin)=12.150 temperature=0.872 | | Etotal =24.519 grad(E)=0.177 E(BOND)=29.991 E(ANGL)=12.712 | | E(DIHE)=4.391 E(IMPR)=3.873 E(VDW )=24.957 E(ELEC)=56.474 | | E(HARM)=0.000 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=3.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13717.789 E(kin)=1425.158 temperature=102.227 | | Etotal =-15142.946 grad(E)=16.276 E(BOND)=865.223 E(ANGL)=544.955 | | E(DIHE)=2271.631 E(IMPR)=152.457 E(VDW )=1129.142 E(ELEC)=-20145.795 | | E(HARM)=0.000 E(CDIH)=8.177 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 100 steps ----------------------- | E(kin)+E(total)=141.218 E(kin)=30.456 temperature=2.185 | | Etotal =116.052 grad(E)=0.456 E(BOND)=31.149 E(ANGL)=23.081 | | E(DIHE)=4.363 E(IMPR)=7.872 E(VDW )=48.550 E(ELEC)=121.878 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=2.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13828.405 E(kin)=1395.414 temperature=100.093 | | Etotal =-15223.819 grad(E)=16.049 E(BOND)=875.336 E(ANGL)=514.823 | | E(DIHE)=2277.185 E(IMPR)=151.055 E(VDW )=1171.553 E(ELEC)=-20253.947 | | E(HARM)=0.000 E(CDIH)=9.233 E(NCS )=0.000 E(NOE )=30.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13841.115 E(kin)=1390.252 temperature=99.723 | | Etotal =-15231.366 grad(E)=15.942 E(BOND)=861.908 E(ANGL)=527.782 | | E(DIHE)=2269.304 E(IMPR)=152.384 E(VDW )=1199.739 E(ELEC)=-20283.386 | | E(HARM)=0.000 E(CDIH)=11.137 E(NCS )=0.000 E(NOE )=29.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.292 E(kin)=10.994 temperature=0.789 | | Etotal =11.794 grad(E)=0.143 E(BOND)=29.644 E(ANGL)=12.008 | | E(DIHE)=3.248 E(IMPR)=5.902 E(VDW )=10.243 E(ELEC)=34.389 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=1.741 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13758.897 E(kin)=1413.522 temperature=101.392 | | Etotal =-15172.420 grad(E)=16.164 E(BOND)=864.118 E(ANGL)=539.231 | | E(DIHE)=2270.855 E(IMPR)=152.433 E(VDW )=1152.675 E(ELEC)=-20191.659 | | E(HARM)=0.000 E(CDIH)=9.164 E(NCS )=0.000 E(NOE )=30.764 | | 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 150 steps ----------------------- | E(kin)+E(total)=129.220 E(kin)=30.487 temperature=2.187 | | Etotal =103.742 grad(E)=0.413 E(BOND)=30.695 E(ANGL)=21.651 | | E(DIHE)=4.172 E(IMPR)=7.275 E(VDW )=52.095 E(ELEC)=120.433 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=2.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13815.367 E(kin)=1401.887 temperature=100.558 | | Etotal =-15217.253 grad(E)=16.004 E(BOND)=868.937 E(ANGL)=522.355 | | E(DIHE)=2263.377 E(IMPR)=157.704 E(VDW )=1158.888 E(ELEC)=-20230.421 | | E(HARM)=0.000 E(CDIH)=9.707 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13831.708 E(kin)=1392.676 temperature=99.897 | | Etotal =-15224.384 grad(E)=15.979 E(BOND)=856.274 E(ANGL)=524.410 | | E(DIHE)=2275.459 E(IMPR)=154.263 E(VDW )=1130.776 E(ELEC)=-20205.074 | | E(HARM)=0.000 E(CDIH)=9.435 E(NCS )=0.000 E(NOE )=30.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.682 E(kin)=10.463 temperature=0.750 | | Etotal =13.279 grad(E)=0.112 E(BOND)=24.345 E(ANGL)=11.174 | | E(DIHE)=5.887 E(IMPR)=6.891 E(VDW )=19.440 E(ELEC)=32.030 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=1.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13777.100 E(kin)=1408.311 temperature=101.018 | | Etotal =-15185.411 grad(E)=16.118 E(BOND)=862.157 E(ANGL)=535.525 | | E(DIHE)=2272.006 E(IMPR)=152.890 E(VDW )=1147.200 E(ELEC)=-20195.013 | | E(HARM)=0.000 E(CDIH)=9.232 E(NCS )=0.000 E(NOE )=30.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.328 E(kin)=28.389 temperature=2.036 | | Etotal =92.856 grad(E)=0.370 E(BOND)=29.434 E(ANGL)=20.590 | | E(DIHE)=5.069 E(IMPR)=7.225 E(VDW )=47.115 E(ELEC)=105.680 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=2.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.02018 -0.03567 -0.01107 ang. mom. [amu A/ps] : 1569.28387 -33627.25802 47240.60455 kin. ener. [Kcal/mol] : 0.50376 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14170.648 E(kin)=1046.606 temperature=75.073 | | Etotal =-15217.253 grad(E)=16.004 E(BOND)=868.937 E(ANGL)=522.355 | | E(DIHE)=2263.377 E(IMPR)=157.704 E(VDW )=1158.888 E(ELEC)=-20230.421 | | E(HARM)=0.000 E(CDIH)=9.707 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 | ------------------------------------------------------------------------------- NBONDS: found 636555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14548.885 E(kin)=1063.440 temperature=76.281 | | Etotal =-15612.325 grad(E)=14.196 E(BOND)=807.153 E(ANGL)=448.452 | | E(DIHE)=2270.745 E(IMPR)=130.638 E(VDW )=1190.262 E(ELEC)=-20498.683 | | E(HARM)=0.000 E(CDIH)=9.848 E(NCS )=0.000 E(NOE )=29.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14407.536 E(kin)=1092.045 temperature=78.333 | | Etotal =-15499.581 grad(E)=14.415 E(BOND)=794.086 E(ANGL)=465.629 | | E(DIHE)=2268.809 E(IMPR)=136.840 E(VDW )=1139.381 E(ELEC)=-20341.531 | | E(HARM)=0.000 E(CDIH)=8.314 E(NCS )=0.000 E(NOE )=28.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.100 E(kin)=25.782 temperature=1.849 | | Etotal =96.293 grad(E)=0.460 E(BOND)=22.886 E(ANGL)=17.631 | | E(DIHE)=2.591 E(IMPR)=4.877 E(VDW )=23.981 E(ELEC)=80.139 | | E(HARM)=0.000 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=2.677 | | 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 636909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14604.512 E(kin)=1051.772 temperature=75.444 | | Etotal =-15656.284 grad(E)=13.660 E(BOND)=812.642 E(ANGL)=453.260 | | E(DIHE)=2267.432 E(IMPR)=138.393 E(VDW )=1275.120 E(ELEC)=-20636.939 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=27.312 | | 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)=-14587.515 E(kin)=1051.548 temperature=75.428 | | Etotal =-15639.062 grad(E)=13.870 E(BOND)=783.405 E(ANGL)=450.915 | | E(DIHE)=2267.800 E(IMPR)=137.085 E(VDW )=1238.198 E(ELEC)=-20552.219 | | E(HARM)=0.000 E(CDIH)=9.096 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.930 E(kin)=11.711 temperature=0.840 | | Etotal =16.458 grad(E)=0.186 E(BOND)=20.026 E(ANGL)=9.933 | | E(DIHE)=1.439 E(IMPR)=4.554 E(VDW )=22.462 E(ELEC)=41.290 | | E(HARM)=0.000 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=2.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14497.525 E(kin)=1071.796 temperature=76.880 | | Etotal =-15569.322 grad(E)=14.142 E(BOND)=788.745 E(ANGL)=458.272 | | E(DIHE)=2268.304 E(IMPR)=136.963 E(VDW )=1188.790 E(ELEC)=-20446.875 | | E(HARM)=0.000 E(CDIH)=8.705 E(NCS )=0.000 E(NOE )=27.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.856 E(kin)=28.477 temperature=2.043 | | Etotal =98.160 grad(E)=0.444 E(BOND)=22.157 E(ANGL)=16.090 | | E(DIHE)=2.156 E(IMPR)=4.720 E(VDW )=54.599 E(ELEC)=123.129 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=2.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14597.556 E(kin)=1050.429 temperature=75.347 | | Etotal =-15647.985 grad(E)=13.724 E(BOND)=784.769 E(ANGL)=461.847 | | E(DIHE)=2256.041 E(IMPR)=131.208 E(VDW )=1228.222 E(ELEC)=-20544.206 | | E(HARM)=0.000 E(CDIH)=7.144 E(NCS )=0.000 E(NOE )=26.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14606.716 E(kin)=1044.870 temperature=74.949 | | Etotal =-15651.586 grad(E)=13.807 E(BOND)=777.706 E(ANGL)=446.130 | | E(DIHE)=2265.315 E(IMPR)=129.953 E(VDW )=1244.535 E(ELEC)=-20550.723 | | E(HARM)=0.000 E(CDIH)=7.614 E(NCS )=0.000 E(NOE )=27.884 | | 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)=4.326 E(kin)=8.741 temperature=0.627 | | Etotal =9.536 grad(E)=0.109 E(BOND)=18.977 E(ANGL)=9.175 | | E(DIHE)=3.899 E(IMPR)=2.939 E(VDW )=10.093 E(ELEC)=23.578 | | E(HARM)=0.000 E(CDIH)=1.167 E(NCS )=0.000 E(NOE )=2.166 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14533.922 E(kin)=1062.821 temperature=76.236 | | Etotal =-15596.743 grad(E)=14.030 E(BOND)=785.066 E(ANGL)=454.225 | | E(DIHE)=2267.308 E(IMPR)=134.626 E(VDW )=1207.371 E(ELEC)=-20481.491 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=27.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.049 E(kin)=26.967 temperature=1.934 | | Etotal =89.206 grad(E)=0.400 E(BOND)=21.781 E(ANGL)=15.278 | | E(DIHE)=3.186 E(IMPR)=5.352 E(VDW )=52.075 E(ELEC)=112.646 | | E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=2.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14589.862 E(kin)=1026.151 temperature=73.606 | | Etotal =-15616.013 grad(E)=14.060 E(BOND)=802.314 E(ANGL)=467.671 | | E(DIHE)=2260.508 E(IMPR)=132.746 E(VDW )=1222.862 E(ELEC)=-20535.096 | | E(HARM)=0.000 E(CDIH)=7.678 E(NCS )=0.000 E(NOE )=25.304 | | 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)=-14593.026 E(kin)=1044.252 temperature=74.904 | | Etotal =-15637.279 grad(E)=13.839 E(BOND)=774.276 E(ANGL)=455.599 | | E(DIHE)=2258.889 E(IMPR)=135.288 E(VDW )=1215.390 E(ELEC)=-20512.336 | | E(HARM)=0.000 E(CDIH)=8.042 E(NCS )=0.000 E(NOE )=27.574 | | 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)=3.857 E(kin)=9.620 temperature=0.690 | | Etotal =9.724 grad(E)=0.128 E(BOND)=22.017 E(ANGL)=9.760 | | E(DIHE)=2.827 E(IMPR)=4.435 E(VDW )=4.604 E(ELEC)=20.097 | | E(HARM)=0.000 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=1.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14548.698 E(kin)=1058.179 temperature=75.903 | | Etotal =-15606.877 grad(E)=13.983 E(BOND)=782.368 E(ANGL)=454.568 | | E(DIHE)=2265.203 E(IMPR)=134.791 E(VDW )=1209.376 E(ELEC)=-20489.202 | | E(HARM)=0.000 E(CDIH)=8.266 E(NCS )=0.000 E(NOE )=27.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.374 E(kin)=25.163 temperature=1.805 | | Etotal =79.373 grad(E)=0.362 E(BOND)=22.334 E(ANGL)=14.115 | | E(DIHE)=4.785 E(IMPR)=5.146 E(VDW )=45.291 E(ELEC)=98.976 | | E(HARM)=0.000 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=2.436 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00254 -0.00376 0.02667 ang. mom. [amu A/ps] : 45594.60046 21194.71402 36091.73824 kin. ener. [Kcal/mol] : 0.20449 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14915.474 E(kin)=700.539 temperature=50.250 | | Etotal =-15616.013 grad(E)=14.060 E(BOND)=802.314 E(ANGL)=467.671 | | E(DIHE)=2260.508 E(IMPR)=132.746 E(VDW )=1222.862 E(ELEC)=-20535.096 | | E(HARM)=0.000 E(CDIH)=7.678 E(NCS )=0.000 E(NOE )=25.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15311.139 E(kin)=709.097 temperature=50.864 | | Etotal =-16020.236 grad(E)=11.501 E(BOND)=709.280 E(ANGL)=388.333 | | E(DIHE)=2257.370 E(IMPR)=109.074 E(VDW )=1235.286 E(ELEC)=-20748.848 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=23.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15164.506 E(kin)=745.240 temperature=53.456 | | Etotal =-15909.746 grad(E)=11.958 E(BOND)=706.384 E(ANGL)=398.387 | | E(DIHE)=2258.477 E(IMPR)=116.924 E(VDW )=1194.397 E(ELEC)=-20617.350 | | E(HARM)=0.000 E(CDIH)=7.299 E(NCS )=0.000 E(NOE )=25.737 | | 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)=121.208 E(kin)=26.702 temperature=1.915 | | Etotal =101.057 grad(E)=0.589 E(BOND)=22.836 E(ANGL)=21.537 | | E(DIHE)=2.263 E(IMPR)=6.342 E(VDW )=18.758 E(ELEC)=68.785 | | E(HARM)=0.000 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=2.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15365.365 E(kin)=710.247 temperature=50.946 | | Etotal =-16075.612 grad(E)=10.975 E(BOND)=722.071 E(ANGL)=367.623 | | E(DIHE)=2268.166 E(IMPR)=109.525 E(VDW )=1304.785 E(ELEC)=-20876.456 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=23.215 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15342.274 E(kin)=703.353 temperature=50.452 | | Etotal =-16045.628 grad(E)=11.279 E(BOND)=696.514 E(ANGL)=367.744 | | E(DIHE)=2263.762 E(IMPR)=109.546 E(VDW )=1286.701 E(ELEC)=-20802.254 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=25.520 | | 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)=14.968 E(kin)=7.920 temperature=0.568 | | Etotal =16.265 grad(E)=0.233 E(BOND)=17.342 E(ANGL)=9.867 | | E(DIHE)=2.614 E(IMPR)=2.884 E(VDW )=19.965 E(ELEC)=42.795 | | E(HARM)=0.000 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=1.058 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15253.390 E(kin)=724.297 temperature=51.954 | | Etotal =-15977.687 grad(E)=11.619 E(BOND)=701.449 E(ANGL)=383.066 | | E(DIHE)=2261.119 E(IMPR)=113.235 E(VDW )=1240.549 E(ELEC)=-20709.802 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=25.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.928 E(kin)=28.749 temperature=2.062 | | Etotal =99.270 grad(E)=0.562 E(BOND)=20.868 E(ANGL)=22.701 | | E(DIHE)=3.600 E(IMPR)=6.154 E(VDW )=50.053 E(ELEC)=108.760 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=1.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15350.264 E(kin)=704.628 temperature=50.543 | | Etotal =-16054.892 grad(E)=11.123 E(BOND)=706.195 E(ANGL)=365.370 | | E(DIHE)=2264.512 E(IMPR)=105.212 E(VDW )=1278.845 E(ELEC)=-20809.296 | | E(HARM)=0.000 E(CDIH)=7.279 E(NCS )=0.000 E(NOE )=26.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15369.747 E(kin)=695.238 temperature=49.869 | | Etotal =-16064.984 grad(E)=11.162 E(BOND)=695.923 E(ANGL)=370.683 | | E(DIHE)=2263.241 E(IMPR)=112.173 E(VDW )=1305.250 E(ELEC)=-20843.852 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=24.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.625 E(kin)=9.119 temperature=0.654 | | Etotal =14.356 grad(E)=0.202 E(BOND)=15.122 E(ANGL)=8.140 | | E(DIHE)=2.220 E(IMPR)=4.522 E(VDW )=12.132 E(ELEC)=23.627 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=1.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15292.176 E(kin)=714.610 temperature=51.259 | | Etotal =-16006.786 grad(E)=11.466 E(BOND)=699.607 E(ANGL)=378.938 | | E(DIHE)=2261.826 E(IMPR)=112.881 E(VDW )=1262.116 E(ELEC)=-20754.485 | | E(HARM)=0.000 E(CDIH)=7.177 E(NCS )=0.000 E(NOE )=25.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.231 E(kin)=27.683 temperature=1.986 | | Etotal =91.279 grad(E)=0.520 E(BOND)=19.322 E(ANGL)=19.993 | | E(DIHE)=3.359 E(IMPR)=5.685 E(VDW )=51.473 E(ELEC)=109.842 | | E(HARM)=0.000 E(CDIH)=0.888 E(NCS )=0.000 E(NOE )=1.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15333.932 E(kin)=687.324 temperature=49.302 | | Etotal =-16021.256 grad(E)=11.433 E(BOND)=714.992 E(ANGL)=371.726 | | E(DIHE)=2253.303 E(IMPR)=120.962 E(VDW )=1258.166 E(ELEC)=-20776.427 | | E(HARM)=0.000 E(CDIH)=8.701 E(NCS )=0.000 E(NOE )=27.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15344.317 E(kin)=694.822 temperature=49.840 | | Etotal =-16039.139 grad(E)=11.254 E(BOND)=696.875 E(ANGL)=371.668 | | E(DIHE)=2259.883 E(IMPR)=111.855 E(VDW )=1256.229 E(ELEC)=-20769.358 | | E(HARM)=0.000 E(CDIH)=6.698 E(NCS )=0.000 E(NOE )=27.010 | | 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)=4.458 E(kin)=4.623 temperature=0.332 | | Etotal =6.953 grad(E)=0.101 E(BOND)=14.603 E(ANGL)=5.163 | | E(DIHE)=3.817 E(IMPR)=4.014 E(VDW )=9.287 E(ELEC)=20.222 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=1.978 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15305.211 E(kin)=709.663 temperature=50.904 | | Etotal =-16014.874 grad(E)=11.413 E(BOND)=698.924 E(ANGL)=377.120 | | E(DIHE)=2261.341 E(IMPR)=112.625 E(VDW )=1260.644 E(ELEC)=-20758.203 | | E(HARM)=0.000 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=25.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.340 E(kin)=25.564 temperature=1.834 | | Etotal =80.357 grad(E)=0.462 E(BOND)=18.295 E(ANGL)=17.787 | | E(DIHE)=3.579 E(IMPR)=5.335 E(VDW )=44.891 E(ELEC)=95.878 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=1.895 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> angle (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 4677 SELRPN: 849 atoms have been selected out of 4677 SELRPN: 849 atoms have been selected out of 4677 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 SELRPN: 4677 atoms have been selected out of 4677 PARRDR> !VAL: stereo CB PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !THR: stereo CB PARRDR> improper (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 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 SELRPN: 5 atoms have been selected out of 4677 PARRDR> !LEU: stereo CG PARRDR> improper (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 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 SELRPN: 7 atoms have been selected out of 4677 PARRDR> !ILE: chirality CB PARRDR> improper (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 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 SELRPN: 6 atoms have been selected out of 4677 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 95 atoms have been selected out of 4677 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 SELRPN: 102 atoms have been selected out of 4677 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4677 atoms have been selected out of 4677 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14031 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00373 -0.00318 -0.00240 ang. mom. [amu A/ps] : 38445.15580 -13443.08253 10060.60626 kin. ener. [Kcal/mol] : 0.00833 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15664.951 E(kin)=356.306 temperature=25.558 | | Etotal =-16021.256 grad(E)=11.433 E(BOND)=714.992 E(ANGL)=371.726 | | E(DIHE)=2253.303 E(IMPR)=120.962 E(VDW )=1258.166 E(ELEC)=-20776.427 | | E(HARM)=0.000 E(CDIH)=8.701 E(NCS )=0.000 E(NOE )=27.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16054.958 E(kin)=361.528 temperature=25.932 | | Etotal =-16416.486 grad(E)=8.027 E(BOND)=628.745 E(ANGL)=301.456 | | E(DIHE)=2250.905 E(IMPR)=91.622 E(VDW )=1324.412 E(ELEC)=-21044.248 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=25.122 | | 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)=-15916.625 E(kin)=395.876 temperature=28.396 | | Etotal =-16312.500 grad(E)=8.709 E(BOND)=630.149 E(ANGL)=316.461 | | E(DIHE)=2251.305 E(IMPR)=98.000 E(VDW )=1267.597 E(ELEC)=-20907.474 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=24.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.399 E(kin)=27.009 temperature=1.937 | | Etotal =94.224 grad(E)=0.701 E(BOND)=17.650 E(ANGL)=15.645 | | E(DIHE)=1.740 E(IMPR)=6.874 E(VDW )=25.007 E(ELEC)=81.221 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=0.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16104.931 E(kin)=348.808 temperature=25.020 | | Etotal =-16453.739 grad(E)=7.681 E(BOND)=635.669 E(ANGL)=299.917 | | E(DIHE)=2254.054 E(IMPR)=88.809 E(VDW )=1363.431 E(ELEC)=-21123.374 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=21.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16086.413 E(kin)=354.191 temperature=25.406 | | Etotal =-16440.605 grad(E)=7.827 E(BOND)=616.346 E(ANGL)=299.942 | | E(DIHE)=2251.832 E(IMPR)=92.565 E(VDW )=1365.522 E(ELEC)=-21097.304 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=23.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.148 E(kin)=6.212 temperature=0.446 | | Etotal =13.146 grad(E)=0.227 E(BOND)=11.713 E(ANGL)=4.826 | | E(DIHE)=1.713 E(IMPR)=2.390 E(VDW )=14.709 E(ELEC)=27.146 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=1.252 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16001.519 E(kin)=375.034 temperature=26.901 | | Etotal =-16376.553 grad(E)=8.268 E(BOND)=623.247 E(ANGL)=308.201 | | E(DIHE)=2251.569 E(IMPR)=95.282 E(VDW )=1316.559 E(ELEC)=-21002.389 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=24.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.157 E(kin)=28.608 temperature=2.052 | | Etotal =92.888 grad(E)=0.683 E(BOND)=16.492 E(ANGL)=14.221 | | E(DIHE)=1.746 E(IMPR)=5.820 E(VDW )=53.086 E(ELEC)=112.586 | | E(HARM)=0.000 E(CDIH)=0.648 E(NCS )=0.000 E(NOE )=1.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16097.241 E(kin)=351.348 temperature=25.202 | | Etotal =-16448.589 grad(E)=7.614 E(BOND)=620.718 E(ANGL)=293.115 | | E(DIHE)=2253.552 E(IMPR)=87.299 E(VDW )=1341.105 E(ELEC)=-21073.901 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=23.241 | | 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)=-16104.414 E(kin)=347.637 temperature=24.936 | | Etotal =-16452.051 grad(E)=7.732 E(BOND)=612.055 E(ANGL)=291.739 | | E(DIHE)=2253.554 E(IMPR)=88.879 E(VDW )=1338.596 E(ELEC)=-21067.622 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=24.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.651 E(kin)=4.337 temperature=0.311 | | Etotal =6.095 grad(E)=0.126 E(BOND)=10.524 E(ANGL)=4.144 | | E(DIHE)=1.070 E(IMPR)=1.680 E(VDW )=9.234 E(ELEC)=16.825 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=1.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16035.817 E(kin)=365.901 temperature=26.246 | | Etotal =-16401.719 grad(E)=8.090 E(BOND)=619.517 E(ANGL)=302.714 | | E(DIHE)=2252.231 E(IMPR)=93.148 E(VDW )=1323.905 E(ELEC)=-21024.134 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=24.418 | | 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 150 steps ----------------------- | E(kin)+E(total)=108.733 E(kin)=26.808 temperature=1.923 | | Etotal =83.852 grad(E)=0.616 E(BOND)=15.687 E(ANGL)=14.170 | | E(DIHE)=1.814 E(IMPR)=5.712 E(VDW )=44.890 E(ELEC)=97.419 | | E(HARM)=0.000 E(CDIH)=0.621 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 | ------------------------------------------------------------------------------- NBONDS: found 643092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16069.929 E(kin)=344.415 temperature=24.705 | | Etotal =-16414.344 grad(E)=7.999 E(BOND)=621.704 E(ANGL)=298.379 | | E(DIHE)=2250.489 E(IMPR)=94.784 E(VDW )=1307.580 E(ELEC)=-21018.041 | | E(HARM)=0.000 E(CDIH)=5.408 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16085.415 E(kin)=345.141 temperature=24.757 | | Etotal =-16430.556 grad(E)=7.840 E(BOND)=610.878 E(ANGL)=299.057 | | E(DIHE)=2249.503 E(IMPR)=90.196 E(VDW )=1318.940 E(ELEC)=-21029.403 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=24.255 | | 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)=7.355 E(kin)=2.586 temperature=0.185 | | Etotal =8.529 grad(E)=0.090 E(BOND)=10.854 E(ANGL)=4.030 | | E(DIHE)=1.866 E(IMPR)=2.744 E(VDW )=10.185 E(ELEC)=16.985 | | E(HARM)=0.000 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=1.582 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16048.217 E(kin)=360.711 temperature=25.874 | | Etotal =-16408.928 grad(E)=8.027 E(BOND)=617.357 E(ANGL)=301.800 | | E(DIHE)=2251.549 E(IMPR)=92.410 E(VDW )=1322.664 E(ELEC)=-21025.451 | | E(HARM)=0.000 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=24.377 | | 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 200 steps ----------------------- | E(kin)+E(total)=96.653 E(kin)=24.930 temperature=1.788 | | Etotal =73.807 grad(E)=0.546 E(BOND)=15.100 E(ANGL)=12.536 | | E(DIHE)=2.176 E(IMPR)=5.291 E(VDW )=39.267 E(ELEC)=84.824 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=1.262 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 7.74770 -17.33964 -21.46884 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 14031 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16414.344 grad(E)=7.999 E(BOND)=621.704 E(ANGL)=298.379 | | E(DIHE)=2250.489 E(IMPR)=94.784 E(VDW )=1307.580 E(ELEC)=-21018.041 | | E(HARM)=0.000 E(CDIH)=5.408 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16422.187 grad(E)=7.690 E(BOND)=618.096 E(ANGL)=295.332 | | E(DIHE)=2250.462 E(IMPR)=93.964 E(VDW )=1307.473 E(ELEC)=-21018.247 | | E(HARM)=0.000 E(CDIH)=5.372 E(NCS )=0.000 E(NOE )=25.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16478.736 grad(E)=5.264 E(BOND)=590.822 E(ANGL)=273.932 | | E(DIHE)=2250.265 E(IMPR)=89.212 E(VDW )=1306.609 E(ELEC)=-21020.097 | | E(HARM)=0.000 E(CDIH)=5.107 E(NCS )=0.000 E(NOE )=25.413 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16516.896 grad(E)=5.067 E(BOND)=565.690 E(ANGL)=262.534 | | E(DIHE)=2250.113 E(IMPR)=92.204 E(VDW )=1305.513 E(ELEC)=-21023.326 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=25.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16525.422 grad(E)=8.147 E(BOND)=548.323 E(ANGL)=259.767 | | E(DIHE)=2249.173 E(IMPR)=107.482 E(VDW )=1303.934 E(ELEC)=-21024.241 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=25.371 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16539.843 grad(E)=3.956 E(BOND)=553.413 E(ANGL)=259.936 | | E(DIHE)=2249.557 E(IMPR)=86.276 E(VDW )=1304.577 E(ELEC)=-21023.835 | | E(HARM)=0.000 E(CDIH)=4.801 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16561.862 grad(E)=2.522 E(BOND)=542.843 E(ANGL)=253.798 | | E(DIHE)=2249.305 E(IMPR)=82.044 E(VDW )=1303.447 E(ELEC)=-21023.351 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=25.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16572.675 grad(E)=2.576 E(BOND)=537.867 E(ANGL)=249.960 | | E(DIHE)=2249.030 E(IMPR)=81.121 E(VDW )=1302.129 E(ELEC)=-21022.706 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=25.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16580.620 grad(E)=4.264 E(BOND)=532.256 E(ANGL)=246.450 | | E(DIHE)=2248.606 E(IMPR)=84.986 E(VDW )=1300.800 E(ELEC)=-21023.279 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=24.791 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16582.410 grad(E)=2.883 E(BOND)=533.297 E(ANGL)=247.083 | | E(DIHE)=2248.719 E(IMPR)=80.772 E(VDW )=1301.175 E(ELEC)=-21023.106 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=24.858 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16594.143 grad(E)=2.255 E(BOND)=529.311 E(ANGL)=244.611 | | E(DIHE)=2248.342 E(IMPR)=79.139 E(VDW )=1299.938 E(ELEC)=-21024.859 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=24.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16594.658 grad(E)=2.738 E(BOND)=528.925 E(ANGL)=244.342 | | E(DIHE)=2248.254 E(IMPR)=80.167 E(VDW )=1299.645 E(ELEC)=-21025.310 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=24.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16607.099 grad(E)=2.377 E(BOND)=526.786 E(ANGL)=242.107 | | E(DIHE)=2248.051 E(IMPR)=78.578 E(VDW )=1298.101 E(ELEC)=-21029.706 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=24.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16607.302 grad(E)=2.692 E(BOND)=526.830 E(ANGL)=242.026 | | E(DIHE)=2248.032 E(IMPR)=79.300 E(VDW )=1297.904 E(ELEC)=-21030.340 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=24.305 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16616.727 grad(E)=2.845 E(BOND)=527.481 E(ANGL)=240.665 | | E(DIHE)=2247.816 E(IMPR)=79.878 E(VDW )=1296.205 E(ELEC)=-21037.560 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=23.976 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16617.249 grad(E)=2.261 E(BOND)=526.897 E(ANGL)=240.607 | | E(DIHE)=2247.846 E(IMPR)=78.342 E(VDW )=1296.484 E(ELEC)=-21036.220 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=24.034 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16627.947 grad(E)=1.679 E(BOND)=526.849 E(ANGL)=238.756 | | E(DIHE)=2247.292 E(IMPR)=77.141 E(VDW )=1295.322 E(ELEC)=-21041.941 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=23.834 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16632.030 grad(E)=2.500 E(BOND)=529.197 E(ANGL)=238.319 | | E(DIHE)=2246.764 E(IMPR)=79.132 E(VDW )=1294.287 E(ELEC)=-21048.238 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=23.632 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16644.899 grad(E)=3.029 E(BOND)=531.479 E(ANGL)=238.307 | | E(DIHE)=2245.848 E(IMPR)=80.640 E(VDW )=1292.469 E(ELEC)=-21061.936 | | E(HARM)=0.000 E(CDIH)=4.979 E(NCS )=0.000 E(NOE )=23.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16645.117 grad(E)=2.668 E(BOND)=530.824 E(ANGL)=237.996 | | E(DIHE)=2245.937 E(IMPR)=79.572 E(VDW )=1292.621 E(ELEC)=-21060.377 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=23.346 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16651.817 grad(E)=3.781 E(BOND)=534.707 E(ANGL)=238.223 | | E(DIHE)=2246.486 E(IMPR)=81.912 E(VDW )=1291.663 E(ELEC)=-21072.972 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=23.125 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16653.914 grad(E)=2.386 E(BOND)=532.550 E(ANGL)=237.706 | | E(DIHE)=2246.291 E(IMPR)=78.331 E(VDW )=1291.870 E(ELEC)=-21068.854 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=23.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16662.589 grad(E)=1.387 E(BOND)=534.285 E(ANGL)=236.655 | | E(DIHE)=2246.118 E(IMPR)=76.383 E(VDW )=1291.274 E(ELEC)=-21075.448 | | E(HARM)=0.000 E(CDIH)=5.061 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16663.085 grad(E)=1.657 E(BOND)=535.477 E(ANGL)=236.671 | | E(DIHE)=2246.085 E(IMPR)=76.814 E(VDW )=1291.157 E(ELEC)=-21077.439 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=23.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16669.006 grad(E)=1.399 E(BOND)=535.362 E(ANGL)=235.676 | | E(DIHE)=2246.030 E(IMPR)=76.033 E(VDW )=1290.642 E(ELEC)=-21080.795 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=23.018 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16669.782 grad(E)=1.941 E(BOND)=536.015 E(ANGL)=235.579 | | E(DIHE)=2246.014 E(IMPR)=76.686 E(VDW )=1290.436 E(ELEC)=-21082.522 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=23.002 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-16673.922 grad(E)=2.936 E(BOND)=535.739 E(ANGL)=234.607 | | E(DIHE)=2246.042 E(IMPR)=78.299 E(VDW )=1289.961 E(ELEC)=-21086.668 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=23.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-16674.629 grad(E)=2.055 E(BOND)=535.556 E(ANGL)=234.687 | | E(DIHE)=2246.029 E(IMPR)=76.503 E(VDW )=1290.054 E(ELEC)=-21085.525 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=23.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16681.313 grad(E)=1.440 E(BOND)=533.649 E(ANGL)=233.786 | | E(DIHE)=2246.148 E(IMPR)=75.463 E(VDW )=1289.919 E(ELEC)=-21088.546 | | E(HARM)=0.000 E(CDIH)=5.181 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16682.436 grad(E)=1.948 E(BOND)=533.304 E(ANGL)=233.804 | | E(DIHE)=2246.236 E(IMPR)=76.244 E(VDW )=1289.944 E(ELEC)=-21090.384 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=23.140 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-16687.123 grad(E)=2.388 E(BOND)=531.014 E(ANGL)=233.738 | | E(DIHE)=2246.853 E(IMPR)=77.412 E(VDW )=1290.218 E(ELEC)=-21095.106 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=23.346 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16687.705 grad(E)=1.726 E(BOND)=531.245 E(ANGL)=233.572 | | E(DIHE)=2246.690 E(IMPR)=75.957 E(VDW )=1290.104 E(ELEC)=-21093.932 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=23.292 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16692.626 grad(E)=1.152 E(BOND)=529.428 E(ANGL)=233.344 | | E(DIHE)=2246.809 E(IMPR)=75.042 E(VDW )=1290.455 E(ELEC)=-21096.466 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=23.440 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16692.809 grad(E)=1.362 E(BOND)=529.306 E(ANGL)=233.463 | | E(DIHE)=2246.842 E(IMPR)=75.280 E(VDW )=1290.562 E(ELEC)=-21097.055 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=23.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16696.981 grad(E)=1.112 E(BOND)=528.314 E(ANGL)=232.630 | | E(DIHE)=2246.516 E(IMPR)=74.884 E(VDW )=1291.183 E(ELEC)=-21099.387 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=23.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16697.443 grad(E)=1.496 E(BOND)=528.204 E(ANGL)=232.474 | | E(DIHE)=2246.382 E(IMPR)=75.520 E(VDW )=1291.508 E(ELEC)=-21100.457 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=23.659 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16703.041 grad(E)=1.458 E(BOND)=527.843 E(ANGL)=230.929 | | E(DIHE)=2246.506 E(IMPR)=75.009 E(VDW )=1292.851 E(ELEC)=-21105.391 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=23.869 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16703.294 grad(E)=1.799 E(BOND)=528.093 E(ANGL)=230.779 | | E(DIHE)=2246.547 E(IMPR)=75.425 E(VDW )=1293.248 E(ELEC)=-21106.682 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=23.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-16705.565 grad(E)=2.684 E(BOND)=529.838 E(ANGL)=229.958 | | E(DIHE)=2246.929 E(IMPR)=77.455 E(VDW )=1295.504 E(ELEC)=-21114.880 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=24.222 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-16706.925 grad(E)=1.522 E(BOND)=528.856 E(ANGL)=230.058 | | E(DIHE)=2246.774 E(IMPR)=75.071 E(VDW )=1294.595 E(ELEC)=-21111.775 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=24.107 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16710.908 grad(E)=1.038 E(BOND)=529.189 E(ANGL)=229.328 | | E(DIHE)=2246.918 E(IMPR)=74.523 E(VDW )=1295.722 E(ELEC)=-21116.150 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=24.203 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-16712.438 grad(E)=1.393 E(BOND)=530.615 E(ANGL)=229.143 | | E(DIHE)=2247.098 E(IMPR)=74.946 E(VDW )=1297.088 E(ELEC)=-21121.002 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=24.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-16715.361 grad(E)=2.232 E(BOND)=532.113 E(ANGL)=228.895 | | E(DIHE)=2246.730 E(IMPR)=76.107 E(VDW )=1299.386 E(ELEC)=-21128.310 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=24.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-16715.814 grad(E)=1.591 E(BOND)=531.463 E(ANGL)=228.818 | | E(DIHE)=2246.822 E(IMPR)=75.002 E(VDW )=1298.739 E(ELEC)=-21126.357 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=24.322 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16719.405 grad(E)=1.233 E(BOND)=532.507 E(ANGL)=229.030 | | E(DIHE)=2246.737 E(IMPR)=73.770 E(VDW )=1300.661 E(ELEC)=-21131.761 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=24.264 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-16719.419 grad(E)=1.312 E(BOND)=532.641 E(ANGL)=229.083 | | E(DIHE)=2246.732 E(IMPR)=73.803 E(VDW )=1300.798 E(ELEC)=-21132.127 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=24.260 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16722.139 grad(E)=1.271 E(BOND)=532.718 E(ANGL)=229.089 | | E(DIHE)=2246.938 E(IMPR)=73.256 E(VDW )=1302.403 E(ELEC)=-21135.993 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=24.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16722.166 grad(E)=1.402 E(BOND)=532.778 E(ANGL)=229.125 | | E(DIHE)=2246.962 E(IMPR)=73.367 E(VDW )=1302.584 E(ELEC)=-21136.414 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=24.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16724.670 grad(E)=1.319 E(BOND)=533.018 E(ANGL)=229.365 | | E(DIHE)=2247.014 E(IMPR)=73.035 E(VDW )=1304.554 E(ELEC)=-21140.853 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=24.026 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16724.690 grad(E)=1.208 E(BOND)=532.952 E(ANGL)=229.316 | | E(DIHE)=2247.008 E(IMPR)=72.926 E(VDW )=1304.390 E(ELEC)=-21140.495 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=24.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16727.290 grad(E)=0.936 E(BOND)=532.815 E(ANGL)=229.126 | | E(DIHE)=2246.769 E(IMPR)=72.589 E(VDW )=1305.704 E(ELEC)=-21143.355 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=23.884 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-16727.744 grad(E)=1.318 E(BOND)=533.002 E(ANGL)=229.201 | | E(DIHE)=2246.632 E(IMPR)=73.028 E(VDW )=1306.562 E(ELEC)=-21145.143 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=23.791 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16730.644 grad(E)=1.419 E(BOND)=532.621 E(ANGL)=228.827 | | E(DIHE)=2246.354 E(IMPR)=73.103 E(VDW )=1308.597 E(ELEC)=-21148.919 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=23.464 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16730.651 grad(E)=1.349 E(BOND)=532.606 E(ANGL)=228.823 | | E(DIHE)=2246.366 E(IMPR)=73.015 E(VDW )=1308.496 E(ELEC)=-21148.738 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=23.479 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16733.511 grad(E)=1.078 E(BOND)=531.934 E(ANGL)=228.665 | | E(DIHE)=2246.183 E(IMPR)=72.986 E(VDW )=1310.475 E(ELEC)=-21152.250 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=23.173 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16733.512 grad(E)=1.060 E(BOND)=531.933 E(ANGL)=228.659 | | E(DIHE)=2246.185 E(IMPR)=72.962 E(VDW )=1310.442 E(ELEC)=-21152.193 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=23.177 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16735.791 grad(E)=0.796 E(BOND)=531.091 E(ANGL)=228.472 | | E(DIHE)=2246.298 E(IMPR)=72.587 E(VDW )=1311.598 E(ELEC)=-21154.146 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=23.027 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-16735.974 grad(E)=1.021 E(BOND)=530.984 E(ANGL)=228.530 | | E(DIHE)=2246.345 E(IMPR)=72.743 E(VDW )=1312.048 E(ELEC)=-21154.877 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=22.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-16736.917 grad(E)=1.880 E(BOND)=530.762 E(ANGL)=228.886 | | E(DIHE)=2246.266 E(IMPR)=73.415 E(VDW )=1313.562 E(ELEC)=-21157.970 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=22.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-16737.411 grad(E)=1.124 E(BOND)=530.715 E(ANGL)=228.664 | | E(DIHE)=2246.292 E(IMPR)=72.566 E(VDW )=1312.990 E(ELEC)=-21156.829 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=22.876 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16739.313 grad(E)=0.765 E(BOND)=530.789 E(ANGL)=228.877 | | E(DIHE)=2246.120 E(IMPR)=72.071 E(VDW )=1313.934 E(ELEC)=-21159.279 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=22.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16739.535 grad(E)=0.989 E(BOND)=531.009 E(ANGL)=229.101 | | E(DIHE)=2246.042 E(IMPR)=72.179 E(VDW )=1314.402 E(ELEC)=-21160.448 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=22.767 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16741.547 grad(E)=1.013 E(BOND)=531.084 E(ANGL)=228.881 | | E(DIHE)=2245.980 E(IMPR)=72.236 E(VDW )=1315.586 E(ELEC)=-21163.405 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=22.711 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-16741.644 grad(E)=1.261 E(BOND)=531.200 E(ANGL)=228.896 | | E(DIHE)=2245.966 E(IMPR)=72.514 E(VDW )=1315.923 E(ELEC)=-21164.214 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=22.697 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16743.315 grad(E)=1.218 E(BOND)=531.673 E(ANGL)=228.620 | | E(DIHE)=2246.062 E(IMPR)=72.647 E(VDW )=1317.536 E(ELEC)=-21167.885 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=22.671 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16743.391 grad(E)=0.984 E(BOND)=531.527 E(ANGL)=228.621 | | E(DIHE)=2246.044 E(IMPR)=72.387 E(VDW )=1317.250 E(ELEC)=-21167.254 | | E(HARM)=0.000 E(CDIH)=5.360 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16744.952 grad(E)=0.681 E(BOND)=531.610 E(ANGL)=228.226 | | E(DIHE)=2246.179 E(IMPR)=72.049 E(VDW )=1318.153 E(ELEC)=-21169.255 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=22.707 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16745.413 grad(E)=0.937 E(BOND)=531.965 E(ANGL)=228.029 | | E(DIHE)=2246.313 E(IMPR)=72.215 E(VDW )=1319.006 E(ELEC)=-21171.082 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=22.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-16747.168 grad(E)=1.012 E(BOND)=532.902 E(ANGL)=227.689 | | E(DIHE)=2246.296 E(IMPR)=72.211 E(VDW )=1320.790 E(ELEC)=-21175.325 | | E(HARM)=0.000 E(CDIH)=5.432 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16747.172 grad(E)=0.968 E(BOND)=532.843 E(ANGL)=227.692 | | E(DIHE)=2246.296 E(IMPR)=72.167 E(VDW )=1320.712 E(ELEC)=-21175.145 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=22.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-16748.808 grad(E)=1.046 E(BOND)=533.671 E(ANGL)=227.339 | | E(DIHE)=2246.143 E(IMPR)=72.291 E(VDW )=1322.623 E(ELEC)=-21179.178 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=22.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16748.816 grad(E)=0.976 E(BOND)=533.593 E(ANGL)=227.346 | | E(DIHE)=2246.152 E(IMPR)=72.213 E(VDW )=1322.496 E(ELEC)=-21178.916 | | E(HARM)=0.000 E(CDIH)=5.395 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16750.603 grad(E)=0.806 E(BOND)=533.976 E(ANGL)=226.815 | | E(DIHE)=2246.127 E(IMPR)=72.107 E(VDW )=1324.345 E(ELEC)=-21182.263 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=22.957 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16750.617 grad(E)=0.877 E(BOND)=534.055 E(ANGL)=226.790 | | E(DIHE)=2246.126 E(IMPR)=72.177 E(VDW )=1324.526 E(ELEC)=-21182.582 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=22.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-16751.981 grad(E)=1.145 E(BOND)=533.540 E(ANGL)=226.085 | | E(DIHE)=2246.184 E(IMPR)=72.506 E(VDW )=1326.195 E(ELEC)=-21184.829 | | E(HARM)=0.000 E(CDIH)=5.332 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16751.986 grad(E)=1.077 E(BOND)=533.555 E(ANGL)=226.114 | | E(DIHE)=2246.180 E(IMPR)=72.433 E(VDW )=1326.095 E(ELEC)=-21184.698 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=23.004 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16753.510 grad(E)=0.706 E(BOND)=533.011 E(ANGL)=225.718 | | E(DIHE)=2246.235 E(IMPR)=72.104 E(VDW )=1327.636 E(ELEC)=-21186.624 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=23.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-16753.530 grad(E)=0.784 E(BOND)=532.983 E(ANGL)=225.696 | | E(DIHE)=2246.243 E(IMPR)=72.158 E(VDW )=1327.838 E(ELEC)=-21186.869 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=23.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16754.720 grad(E)=0.619 E(BOND)=532.632 E(ANGL)=225.717 | | E(DIHE)=2246.143 E(IMPR)=71.952 E(VDW )=1328.787 E(ELEC)=-21188.363 | | E(HARM)=0.000 E(CDIH)=5.318 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= 80 ------ stepsize= 0.0002 ----------------------- | Etotal =-16755.055 grad(E)=0.931 E(BOND)=532.560 E(ANGL)=225.886 | | E(DIHE)=2246.058 E(IMPR)=72.057 E(VDW )=1329.642 E(ELEC)=-21189.675 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=23.125 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-16755.357 grad(E)=1.615 E(BOND)=532.674 E(ANGL)=226.059 | | E(DIHE)=2245.922 E(IMPR)=72.621 E(VDW )=1331.479 E(ELEC)=-21192.593 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=23.172 | | 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-16755.901 grad(E)=0.797 E(BOND)=532.537 E(ANGL)=225.921 | | E(DIHE)=2245.980 E(IMPR)=71.856 E(VDW )=1330.651 E(ELEC)=-21191.297 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=23.151 | | 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= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-16756.894 grad(E)=0.567 E(BOND)=532.410 E(ANGL)=225.616 | | E(DIHE)=2246.031 E(IMPR)=71.635 E(VDW )=1331.378 E(ELEC)=-21192.460 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=23.155 | | 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= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-16757.482 grad(E)=0.738 E(BOND)=532.550 E(ANGL)=225.359 | | E(DIHE)=2246.119 E(IMPR)=71.630 E(VDW )=1332.544 E(ELEC)=-21194.271 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=23.163 | | 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= 85 ------ stepsize= 0.0004 ----------------------- | Etotal =-16758.864 grad(E)=0.826 E(BOND)=532.515 E(ANGL)=224.938 | | E(DIHE)=2246.148 E(IMPR)=71.645 E(VDW )=1334.131 E(ELEC)=-21196.775 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=23.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16758.865 grad(E)=0.839 E(BOND)=532.520 E(ANGL)=224.935 | | E(DIHE)=2246.149 E(IMPR)=71.656 E(VDW )=1334.156 E(ELEC)=-21196.814 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=23.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-16759.948 grad(E)=1.023 E(BOND)=532.893 E(ANGL)=224.895 | | E(DIHE)=2246.115 E(IMPR)=71.842 E(VDW )=1335.877 E(ELEC)=-21200.004 | | E(HARM)=0.000 E(CDIH)=5.275 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= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-16760.002 grad(E)=0.831 E(BOND)=532.772 E(ANGL)=224.867 | | E(DIHE)=2246.119 E(IMPR)=71.664 E(VDW )=1335.565 E(ELEC)=-21199.438 | | E(HARM)=0.000 E(CDIH)=5.289 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16761.253 grad(E)=0.690 E(BOND)=533.132 E(ANGL)=224.767 | | E(DIHE)=2246.199 E(IMPR)=71.559 E(VDW )=1336.971 E(ELEC)=-21202.262 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=23.109 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16761.266 grad(E)=0.763 E(BOND)=533.202 E(ANGL)=224.779 | | E(DIHE)=2246.209 E(IMPR)=71.616 E(VDW )=1337.132 E(ELEC)=-21202.578 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=23.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-16762.338 grad(E)=0.786 E(BOND)=533.854 E(ANGL)=224.736 | | E(DIHE)=2246.263 E(IMPR)=71.701 E(VDW )=1338.543 E(ELEC)=-21205.742 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=23.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-16762.339 grad(E)=0.814 E(BOND)=533.888 E(ANGL)=224.741 | | E(DIHE)=2246.265 E(IMPR)=71.726 E(VDW )=1338.597 E(ELEC)=-21205.861 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=23.033 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16763.141 grad(E)=0.946 E(BOND)=534.652 E(ANGL)=224.688 | | E(DIHE)=2246.220 E(IMPR)=71.960 E(VDW )=1340.055 E(ELEC)=-21208.917 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=22.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-16763.196 grad(E)=0.738 E(BOND)=534.458 E(ANGL)=224.676 | | E(DIHE)=2246.228 E(IMPR)=71.767 E(VDW )=1339.757 E(ELEC)=-21208.302 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=22.984 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16764.201 grad(E)=0.548 E(BOND)=534.644 E(ANGL)=224.418 | | E(DIHE)=2246.098 E(IMPR)=71.680 E(VDW )=1340.732 E(ELEC)=-21209.927 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=22.957 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-16764.430 grad(E)=0.781 E(BOND)=534.935 E(ANGL)=224.330 | | E(DIHE)=2246.003 E(IMPR)=71.855 E(VDW )=1341.485 E(ELEC)=-21211.152 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=22.938 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-16765.265 grad(E)=1.219 E(BOND)=535.040 E(ANGL)=224.065 | | E(DIHE)=2245.997 E(IMPR)=72.183 E(VDW )=1343.300 E(ELEC)=-21213.948 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=22.902 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-16765.362 grad(E)=0.904 E(BOND)=534.962 E(ANGL)=224.095 | | E(DIHE)=2245.997 E(IMPR)=71.901 E(VDW )=1342.851 E(ELEC)=-21213.267 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=22.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16766.480 grad(E)=0.605 E(BOND)=534.907 E(ANGL)=223.963 | | E(DIHE)=2246.122 E(IMPR)=71.592 E(VDW )=1344.222 E(ELEC)=-21215.405 | | E(HARM)=0.000 E(CDIH)=5.238 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16766.526 grad(E)=0.721 E(BOND)=534.953 E(ANGL)=223.970 | | E(DIHE)=2246.155 E(IMPR)=71.633 E(VDW )=1344.570 E(ELEC)=-21215.935 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=22.874 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16767.458 grad(E)=0.629 E(BOND)=534.775 E(ANGL)=223.894 | | E(DIHE)=2246.138 E(IMPR)=71.671 E(VDW )=1345.691 E(ELEC)=-21217.709 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=22.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-16767.526 grad(E)=0.811 E(BOND)=534.771 E(ANGL)=223.907 | | E(DIHE)=2246.135 E(IMPR)=71.832 E(VDW )=1346.092 E(ELEC)=-21218.332 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=22.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16768.300 grad(E)=0.850 E(BOND)=534.669 E(ANGL)=224.071 | | E(DIHE)=2246.051 E(IMPR)=71.936 E(VDW )=1347.686 E(ELEC)=-21220.728 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=22.843 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16768.342 grad(E)=0.682 E(BOND)=534.648 E(ANGL)=224.014 | | E(DIHE)=2246.066 E(IMPR)=71.807 E(VDW )=1347.388 E(ELEC)=-21220.288 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=22.844 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16769.168 grad(E)=0.471 E(BOND)=534.272 E(ANGL)=223.903 | | E(DIHE)=2246.066 E(IMPR)=71.621 E(VDW )=1348.288 E(ELEC)=-21221.352 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=22.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-16769.322 grad(E)=0.640 E(BOND)=534.129 E(ANGL)=223.897 | | E(DIHE)=2246.069 E(IMPR)=71.699 E(VDW )=1348.886 E(ELEC)=-21222.048 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=22.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-16770.288 grad(E)=0.592 E(BOND)=533.665 E(ANGL)=223.675 | | E(DIHE)=2246.101 E(IMPR)=71.684 E(VDW )=1350.283 E(ELEC)=-21223.808 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=22.879 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16770.307 grad(E)=0.679 E(BOND)=533.629 E(ANGL)=223.666 | | E(DIHE)=2246.108 E(IMPR)=71.746 E(VDW )=1350.515 E(ELEC)=-21224.096 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=22.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-16770.873 grad(E)=1.139 E(BOND)=533.500 E(ANGL)=223.642 | | E(DIHE)=2245.920 E(IMPR)=72.215 E(VDW )=1352.329 E(ELEC)=-21226.610 | | E(HARM)=0.000 E(CDIH)=5.210 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-16770.999 grad(E)=0.774 E(BOND)=533.490 E(ANGL)=223.614 | | E(DIHE)=2245.975 E(IMPR)=71.874 E(VDW )=1351.783 E(ELEC)=-21225.861 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=22.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16771.855 grad(E)=0.556 E(BOND)=533.590 E(ANGL)=223.641 | | E(DIHE)=2245.798 E(IMPR)=71.848 E(VDW )=1353.086 E(ELEC)=-21227.931 | | E(HARM)=0.000 E(CDIH)=5.185 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16771.907 grad(E)=0.688 E(BOND)=533.677 E(ANGL)=223.688 | | E(DIHE)=2245.743 E(IMPR)=71.951 E(VDW )=1353.500 E(ELEC)=-21228.581 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=22.936 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16772.629 grad(E)=0.738 E(BOND)=533.943 E(ANGL)=223.625 | | E(DIHE)=2245.651 E(IMPR)=72.112 E(VDW )=1354.846 E(ELEC)=-21230.926 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=22.936 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16772.630 grad(E)=0.750 E(BOND)=533.949 E(ANGL)=223.625 | | E(DIHE)=2245.649 E(IMPR)=72.123 E(VDW )=1354.868 E(ELEC)=-21230.964 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=22.936 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16773.543 grad(E)=0.487 E(BOND)=534.295 E(ANGL)=223.441 | | E(DIHE)=2245.579 E(IMPR)=72.025 E(VDW )=1356.171 E(ELEC)=-21233.200 | | E(HARM)=0.000 E(CDIH)=5.225 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-16773.612 grad(E)=0.604 E(BOND)=534.494 E(ANGL)=223.429 | | E(DIHE)=2245.555 E(IMPR)=72.103 E(VDW )=1356.646 E(ELEC)=-21234.002 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=22.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16774.394 grad(E)=0.594 E(BOND)=534.784 E(ANGL)=223.211 | | E(DIHE)=2245.480 E(IMPR)=72.166 E(VDW )=1357.775 E(ELEC)=-21235.930 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=22.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-16774.443 grad(E)=0.758 E(BOND)=534.934 E(ANGL)=223.176 | | E(DIHE)=2245.458 E(IMPR)=72.284 E(VDW )=1358.139 E(ELEC)=-21236.545 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=22.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16775.066 grad(E)=0.807 E(BOND)=535.546 E(ANGL)=223.194 | | E(DIHE)=2245.355 E(IMPR)=72.262 E(VDW )=1359.585 E(ELEC)=-21239.101 | | E(HARM)=0.000 E(CDIH)=5.166 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16775.107 grad(E)=0.630 E(BOND)=535.391 E(ANGL)=223.171 | | E(DIHE)=2245.375 E(IMPR)=72.158 E(VDW )=1359.293 E(ELEC)=-21238.590 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=22.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16775.829 grad(E)=0.449 E(BOND)=535.455 E(ANGL)=223.119 | | E(DIHE)=2245.357 E(IMPR)=71.976 E(VDW )=1360.047 E(ELEC)=-21239.895 | | E(HARM)=0.000 E(CDIH)=5.179 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= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-16776.177 grad(E)=0.618 E(BOND)=535.759 E(ANGL)=223.193 | | E(DIHE)=2245.340 E(IMPR)=71.937 E(VDW )=1361.064 E(ELEC)=-21241.619 | | E(HARM)=0.000 E(CDIH)=5.207 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= 123 ------ stepsize= 0.0004 ----------------------- | Etotal =-16777.101 grad(E)=0.741 E(BOND)=535.683 E(ANGL)=223.000 | | E(DIHE)=2245.430 E(IMPR)=72.044 E(VDW )=1362.746 E(ELEC)=-21244.213 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=22.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16777.111 grad(E)=0.671 E(BOND)=535.665 E(ANGL)=223.003 | | E(DIHE)=2245.420 E(IMPR)=71.985 E(VDW )=1362.588 E(ELEC)=-21243.975 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=22.960 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-16777.744 grad(E)=0.917 E(BOND)=535.434 E(ANGL)=222.925 | | E(DIHE)=2245.479 E(IMPR)=72.282 E(VDW )=1364.072 E(ELEC)=-21246.172 | | E(HARM)=0.000 E(CDIH)=5.261 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-16777.817 grad(E)=0.677 E(BOND)=535.443 E(ANGL)=222.911 | | E(DIHE)=2245.463 E(IMPR)=72.073 E(VDW )=1363.707 E(ELEC)=-21245.640 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=22.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16778.468 grad(E)=0.697 E(BOND)=535.172 E(ANGL)=222.879 | | E(DIHE)=2245.533 E(IMPR)=72.031 E(VDW )=1364.821 E(ELEC)=-21247.142 | | E(HARM)=0.000 E(CDIH)=5.267 E(NCS )=0.000 E(NOE )=22.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-16778.472 grad(E)=0.645 E(BOND)=535.181 E(ANGL)=222.875 | | E(DIHE)=2245.528 E(IMPR)=72.002 E(VDW )=1364.739 E(ELEC)=-21247.034 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=22.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16779.130 grad(E)=0.618 E(BOND)=534.963 E(ANGL)=222.830 | | E(DIHE)=2245.595 E(IMPR)=71.858 E(VDW )=1365.764 E(ELEC)=-21248.379 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=22.960 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16779.138 grad(E)=0.688 E(BOND)=534.953 E(ANGL)=222.834 | | E(DIHE)=2245.604 E(IMPR)=71.883 E(VDW )=1365.889 E(ELEC)=-21248.540 | | E(HARM)=0.000 E(CDIH)=5.281 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16779.797 grad(E)=0.600 E(BOND)=534.876 E(ANGL)=222.798 | | E(DIHE)=2245.716 E(IMPR)=71.811 E(VDW )=1367.058 E(ELEC)=-21250.283 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=22.942 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16779.797 grad(E)=0.593 E(BOND)=534.875 E(ANGL)=222.798 | | E(DIHE)=2245.715 E(IMPR)=71.807 E(VDW )=1367.045 E(ELEC)=-21250.264 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=22.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16780.459 grad(E)=0.474 E(BOND)=534.838 E(ANGL)=222.707 | | E(DIHE)=2245.842 E(IMPR)=71.681 E(VDW )=1367.879 E(ELEC)=-21251.595 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=22.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-16780.558 grad(E)=0.657 E(BOND)=534.896 E(ANGL)=222.706 | | E(DIHE)=2245.916 E(IMPR)=71.739 E(VDW )=1368.355 E(ELEC)=-21252.342 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=22.921 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-16781.026 grad(E)=0.908 E(BOND)=535.129 E(ANGL)=222.610 | | E(DIHE)=2245.969 E(IMPR)=71.779 E(VDW )=1369.622 E(ELEC)=-21254.274 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=22.887 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-16781.108 grad(E)=0.629 E(BOND)=535.028 E(ANGL)=222.614 | | E(DIHE)=2245.953 E(IMPR)=71.621 E(VDW )=1369.267 E(ELEC)=-21253.738 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=22.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16781.801 grad(E)=0.425 E(BOND)=535.231 E(ANGL)=222.587 | | E(DIHE)=2245.937 E(IMPR)=71.388 E(VDW )=1370.140 E(ELEC)=-21255.218 | | E(HARM)=0.000 E(CDIH)=5.265 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-16781.931 grad(E)=0.561 E(BOND)=535.467 E(ANGL)=222.635 | | E(DIHE)=2245.929 E(IMPR)=71.369 E(VDW )=1370.724 E(ELEC)=-21256.190 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=22.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-16782.641 grad(E)=0.571 E(BOND)=535.942 E(ANGL)=222.910 | | E(DIHE)=2245.999 E(IMPR)=71.329 E(VDW )=1371.951 E(ELEC)=-21258.882 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=22.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16782.647 grad(E)=0.622 E(BOND)=536.004 E(ANGL)=222.948 | | E(DIHE)=2246.007 E(IMPR)=71.356 E(VDW )=1372.068 E(ELEC)=-21259.137 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=22.834 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-16783.072 grad(E)=0.903 E(BOND)=536.537 E(ANGL)=223.186 | | E(DIHE)=2246.044 E(IMPR)=71.576 E(VDW )=1373.442 E(ELEC)=-21261.943 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=22.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-16783.156 grad(E)=0.615 E(BOND)=536.344 E(ANGL)=223.091 | | E(DIHE)=2246.032 E(IMPR)=71.379 E(VDW )=1373.043 E(ELEC)=-21261.134 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=22.817 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16783.738 grad(E)=0.476 E(BOND)=536.633 E(ANGL)=223.174 | | E(DIHE)=2245.962 E(IMPR)=71.410 E(VDW )=1374.010 E(ELEC)=-21262.989 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=22.801 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-16783.768 grad(E)=0.581 E(BOND)=536.750 E(ANGL)=223.218 | | E(DIHE)=2245.944 E(IMPR)=71.492 E(VDW )=1374.289 E(ELEC)=-21263.518 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=22.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16784.271 grad(E)=0.683 E(BOND)=536.899 E(ANGL)=223.247 | | E(DIHE)=2245.896 E(IMPR)=71.573 E(VDW )=1375.355 E(ELEC)=-21265.271 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=22.777 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16784.275 grad(E)=0.625 E(BOND)=536.877 E(ANGL)=223.238 | | E(DIHE)=2245.899 E(IMPR)=71.537 E(VDW )=1375.265 E(ELEC)=-21265.125 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=22.778 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16784.871 grad(E)=0.460 E(BOND)=536.814 E(ANGL)=223.119 | | E(DIHE)=2245.983 E(IMPR)=71.400 E(VDW )=1376.176 E(ELEC)=-21266.392 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=22.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-16784.890 grad(E)=0.543 E(BOND)=536.827 E(ANGL)=223.111 | | E(DIHE)=2246.002 E(IMPR)=71.430 E(VDW )=1376.372 E(ELEC)=-21266.660 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=22.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16785.495 grad(E)=0.423 E(BOND)=536.712 E(ANGL)=222.997 | | E(DIHE)=2245.970 E(IMPR)=71.516 E(VDW )=1377.207 E(ELEC)=-21267.918 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=22.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-16785.583 grad(E)=0.577 E(BOND)=536.722 E(ANGL)=222.985 | | E(DIHE)=2245.955 E(IMPR)=71.668 E(VDW )=1377.671 E(ELEC)=-21268.606 | | E(HARM)=0.000 E(CDIH)=5.265 E(NCS )=0.000 E(NOE )=22.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-16785.977 grad(E)=0.853 E(BOND)=536.655 E(ANGL)=223.234 | | E(DIHE)=2245.774 E(IMPR)=72.045 E(VDW )=1378.869 E(ELEC)=-21270.574 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=22.742 | | 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-16786.067 grad(E)=0.571 E(BOND)=536.640 E(ANGL)=223.135 | | E(DIHE)=2245.828 E(IMPR)=71.789 E(VDW )=1378.505 E(ELEC)=-21269.984 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=22.746 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16786.662 grad(E)=0.396 E(BOND)=536.515 E(ANGL)=223.485 | | E(DIHE)=2245.786 E(IMPR)=71.607 E(VDW )=1379.272 E(ELEC)=-21271.327 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=22.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-16786.705 grad(E)=0.494 E(BOND)=536.525 E(ANGL)=223.641 | | E(DIHE)=2245.773 E(IMPR)=71.612 E(VDW )=1379.545 E(ELEC)=-21271.799 | | E(HARM)=0.000 E(CDIH)=5.283 E(NCS )=0.000 E(NOE )=22.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-16787.138 grad(E)=0.648 E(BOND)=536.242 E(ANGL)=223.749 | | E(DIHE)=2245.796 E(IMPR)=71.682 E(VDW )=1380.312 E(ELEC)=-21272.861 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=22.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-16787.141 grad(E)=0.597 E(BOND)=536.257 E(ANGL)=223.735 | | E(DIHE)=2245.794 E(IMPR)=71.654 E(VDW )=1380.252 E(ELEC)=-21272.779 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=22.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16787.640 grad(E)=0.408 E(BOND)=536.048 E(ANGL)=223.653 | | E(DIHE)=2245.795 E(IMPR)=71.610 E(VDW )=1380.939 E(ELEC)=-21273.610 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=22.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-16787.651 grad(E)=0.467 E(BOND)=536.033 E(ANGL)=223.652 | | E(DIHE)=2245.796 E(IMPR)=71.640 E(VDW )=1381.057 E(ELEC)=-21273.750 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=22.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16788.107 grad(E)=0.342 E(BOND)=536.042 E(ANGL)=223.455 | | E(DIHE)=2245.753 E(IMPR)=71.670 E(VDW )=1381.544 E(ELEC)=-21274.549 | | E(HARM)=0.000 E(CDIH)=5.269 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= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-16788.249 grad(E)=0.490 E(BOND)=536.156 E(ANGL)=223.333 | | E(DIHE)=2245.716 E(IMPR)=71.801 E(VDW )=1382.014 E(ELEC)=-21275.305 | | E(HARM)=0.000 E(CDIH)=5.312 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= 161 ------ stepsize= 0.0004 ----------------------- | Etotal =-16788.510 grad(E)=0.949 E(BOND)=536.561 E(ANGL)=223.214 | | E(DIHE)=2245.672 E(IMPR)=72.206 E(VDW )=1382.989 E(ELEC)=-21277.262 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=22.769 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-16788.631 grad(E)=0.581 E(BOND)=536.377 E(ANGL)=223.232 | | E(DIHE)=2245.687 E(IMPR)=71.914 E(VDW )=1382.635 E(ELEC)=-21276.558 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=22.752 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16789.057 grad(E)=0.449 E(BOND)=536.673 E(ANGL)=223.146 | | E(DIHE)=2245.654 E(IMPR)=72.018 E(VDW )=1383.260 E(ELEC)=-21277.910 | | E(HARM)=0.000 E(CDIH)=5.319 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-16789.062 grad(E)=0.499 E(BOND)=536.721 E(ANGL)=223.142 | | E(DIHE)=2245.650 E(IMPR)=72.059 E(VDW )=1383.339 E(ELEC)=-21278.080 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=22.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16789.495 grad(E)=0.359 E(BOND)=536.952 E(ANGL)=222.976 | | E(DIHE)=2245.574 E(IMPR)=72.088 E(VDW )=1383.902 E(ELEC)=-21279.109 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=22.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-16789.561 grad(E)=0.484 E(BOND)=537.133 E(ANGL)=222.913 | | E(DIHE)=2245.531 E(IMPR)=72.197 E(VDW )=1384.230 E(ELEC)=-21279.699 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=22.823 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16789.997 grad(E)=0.586 E(BOND)=537.355 E(ANGL)=222.734 | | E(DIHE)=2245.397 E(IMPR)=72.272 E(VDW )=1385.046 E(ELEC)=-21280.994 | | E(HARM)=0.000 E(CDIH)=5.354 E(NCS )=0.000 E(NOE )=22.840 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16790.000 grad(E)=0.542 E(BOND)=537.331 E(ANGL)=222.742 | | E(DIHE)=2245.407 E(IMPR)=72.246 E(VDW )=1384.986 E(ELEC)=-21280.900 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=22.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16790.462 grad(E)=0.427 E(BOND)=537.481 E(ANGL)=222.812 | | E(DIHE)=2245.339 E(IMPR)=72.175 E(VDW )=1385.766 E(ELEC)=-21282.264 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=22.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16790.464 grad(E)=0.450 E(BOND)=537.496 E(ANGL)=222.820 | | E(DIHE)=2245.336 E(IMPR)=72.184 E(VDW )=1385.810 E(ELEC)=-21282.341 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=22.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16790.883 grad(E)=0.401 E(BOND)=537.420 E(ANGL)=222.914 | | E(DIHE)=2245.313 E(IMPR)=72.131 E(VDW )=1386.398 E(ELEC)=-21283.263 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=22.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-16790.923 grad(E)=0.537 E(BOND)=537.426 E(ANGL)=222.979 | | E(DIHE)=2245.305 E(IMPR)=72.174 E(VDW )=1386.647 E(ELEC)=-21283.648 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=22.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16791.238 grad(E)=0.619 E(BOND)=537.446 E(ANGL)=223.061 | | E(DIHE)=2245.211 E(IMPR)=72.219 E(VDW )=1387.460 E(ELEC)=-21284.821 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=22.828 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-16791.273 grad(E)=0.456 E(BOND)=537.421 E(ANGL)=223.029 | | E(DIHE)=2245.233 E(IMPR)=72.136 E(VDW )=1387.264 E(ELEC)=-21284.541 | | E(HARM)=0.000 E(CDIH)=5.356 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16791.648 grad(E)=0.321 E(BOND)=537.344 E(ANGL)=222.854 | | E(DIHE)=2245.202 E(IMPR)=72.122 E(VDW )=1387.675 E(ELEC)=-21285.055 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=22.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-16791.760 grad(E)=0.448 E(BOND)=537.348 E(ANGL)=222.743 | | E(DIHE)=2245.176 E(IMPR)=72.205 E(VDW )=1388.056 E(ELEC)=-21285.522 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=22.813 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-16792.116 grad(E)=0.611 E(BOND)=537.202 E(ANGL)=222.573 | | E(DIHE)=2245.171 E(IMPR)=72.237 E(VDW )=1388.785 E(ELEC)=-21286.280 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=22.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-16792.140 grad(E)=0.481 E(BOND)=537.209 E(ANGL)=222.594 | | E(DIHE)=2245.171 E(IMPR)=72.175 E(VDW )=1388.638 E(ELEC)=-21286.130 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=22.790 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16792.458 grad(E)=0.528 E(BOND)=537.202 E(ANGL)=222.665 | | E(DIHE)=2245.118 E(IMPR)=72.193 E(VDW )=1389.226 E(ELEC)=-21286.988 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=22.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16792.467 grad(E)=0.452 E(BOND)=537.190 E(ANGL)=222.647 | | E(DIHE)=2245.125 E(IMPR)=72.160 E(VDW )=1389.143 E(ELEC)=-21286.869 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=22.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16792.850 grad(E)=0.336 E(BOND)=537.229 E(ANGL)=222.725 | | E(DIHE)=2245.053 E(IMPR)=72.105 E(VDW )=1389.528 E(ELEC)=-21287.612 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=22.765 | | 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= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-16792.879 grad(E)=0.429 E(BOND)=537.272 E(ANGL)=222.772 | | E(DIHE)=2245.028 E(IMPR)=72.143 E(VDW )=1389.670 E(ELEC)=-21287.882 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=22.761 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-16793.262 grad(E)=0.504 E(BOND)=537.395 E(ANGL)=222.873 | | E(DIHE)=2244.970 E(IMPR)=72.114 E(VDW )=1390.125 E(ELEC)=-21288.915 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=22.757 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16793.264 grad(E)=0.537 E(BOND)=537.410 E(ANGL)=222.884 | | E(DIHE)=2244.966 E(IMPR)=72.125 E(VDW )=1390.156 E(ELEC)=-21288.986 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=22.757 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16793.515 grad(E)=0.580 E(BOND)=537.584 E(ANGL)=222.976 | | E(DIHE)=2244.912 E(IMPR)=72.137 E(VDW )=1390.663 E(ELEC)=-21289.990 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=22.753 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-16793.549 grad(E)=0.411 E(BOND)=537.523 E(ANGL)=222.941 | | E(DIHE)=2244.925 E(IMPR)=72.066 E(VDW )=1390.532 E(ELEC)=-21289.733 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=22.754 | | 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= 187 ------ stepsize= 0.0001 ----------------------- | Etotal =-16793.819 grad(E)=0.302 E(BOND)=537.497 E(ANGL)=222.874 | | E(DIHE)=2244.889 E(IMPR)=72.081 E(VDW )=1390.736 E(ELEC)=-21290.043 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=22.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-16793.975 grad(E)=0.425 E(BOND)=537.550 E(ANGL)=222.829 | | E(DIHE)=2244.834 E(IMPR)=72.195 E(VDW )=1391.056 E(ELEC)=-21290.518 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=22.739 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-16794.171 grad(E)=0.772 E(BOND)=537.928 E(ANGL)=222.754 | | E(DIHE)=2244.667 E(IMPR)=72.514 E(VDW )=1391.515 E(ELEC)=-21291.579 | | E(HARM)=0.000 E(CDIH)=5.298 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-16794.252 grad(E)=0.482 E(BOND)=537.771 E(ANGL)=222.765 | | E(DIHE)=2244.725 E(IMPR)=72.297 E(VDW )=1391.352 E(ELEC)=-21291.208 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=22.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16794.611 grad(E)=0.326 E(BOND)=538.075 E(ANGL)=222.759 | | E(DIHE)=2244.661 E(IMPR)=72.299 E(VDW )=1391.614 E(ELEC)=-21292.068 | | E(HARM)=0.000 E(CDIH)=5.317 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-16794.646 grad(E)=0.413 E(BOND)=538.239 E(ANGL)=222.779 | | E(DIHE)=2244.635 E(IMPR)=72.354 E(VDW )=1391.727 E(ELEC)=-21292.431 | | E(HARM)=0.000 E(CDIH)=5.320 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16794.939 grad(E)=0.442 E(BOND)=538.319 E(ANGL)=222.931 | | E(DIHE)=2244.676 E(IMPR)=72.241 E(VDW )=1391.989 E(ELEC)=-21293.114 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=22.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16794.939 grad(E)=0.451 E(BOND)=538.322 E(ANGL)=222.935 | | E(DIHE)=2244.677 E(IMPR)=72.242 E(VDW )=1391.994 E(ELEC)=-21293.128 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=22.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16795.238 grad(E)=0.369 E(BOND)=538.194 E(ANGL)=223.080 | | E(DIHE)=2244.646 E(IMPR)=72.045 E(VDW )=1392.296 E(ELEC)=-21293.472 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=22.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16795.238 grad(E)=0.375 E(BOND)=538.194 E(ANGL)=223.083 | | E(DIHE)=2244.646 E(IMPR)=72.044 E(VDW )=1392.302 E(ELEC)=-21293.479 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=22.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16795.518 grad(E)=0.314 E(BOND)=537.932 E(ANGL)=223.021 | | E(DIHE)=2244.570 E(IMPR)=71.985 E(VDW )=1392.534 E(ELEC)=-21293.553 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=22.739 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-16795.553 grad(E)=0.430 E(BOND)=537.825 E(ANGL)=223.008 | | E(DIHE)=2244.533 E(IMPR)=72.012 E(VDW )=1392.655 E(ELEC)=-21293.591 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=22.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16795.773 grad(E)=0.617 E(BOND)=537.566 E(ANGL)=222.930 | | E(DIHE)=2244.496 E(IMPR)=72.134 E(VDW )=1392.961 E(ELEC)=-21293.941 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=22.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-16795.795 grad(E)=0.465 E(BOND)=537.614 E(ANGL)=222.940 | | E(DIHE)=2244.505 E(IMPR)=72.055 E(VDW )=1392.889 E(ELEC)=-21293.860 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=22.753 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.720 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.270 E(NOE)= 3.647 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 1 of 1242 NOEs X-PLOR> evaluate ($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 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.689 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.109 E(NOE)= 0.597 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.111 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.131 E(NOE)= 0.861 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.165 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.125 E(NOE)= 0.780 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.731 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.121 E(NOE)= 0.728 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.587 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.137 E(NOE)= 0.937 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.502 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.152 E(NOE)= 1.162 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.407 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.177 E(NOE)= 1.574 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.111 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.161 E(NOE)= 1.291 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.387 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.157 E(NOE)= 1.234 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.720 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.270 E(NOE)= 3.647 ========== 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)= 0.532 ========== spectrum 1 restraint 904 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HG1 23 GLU HG2 R= 6.487 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.107 E(NOE)= 0.571 ========== spectrum 1 restraint 1120 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 4.146 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.116 E(NOE)= 0.669 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 13 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 13 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 13.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.191414E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.786 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.786173 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 76 C | 77 N ) 1.276 1.329 -0.053 0.702 250.000 ( 82 CA | 82 CB ) 1.583 1.530 0.053 0.690 250.000 ( 82 CB | 82 CG ) 1.581 1.530 0.051 0.640 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185762E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 21 CB | 21 OG | 21 HG ) 102.569 109.497 -6.928 0.731 50.000 ( 53 HH11| 53 NH1 | 53 HH12) 114.900 120.002 -5.101 0.396 50.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.674 120.002 -5.328 0.432 50.000 ( 69 N | 69 CA | 69 HA ) 113.086 108.051 5.035 0.386 50.000 ( 76 HN | 76 N | 76 CA ) 125.566 119.237 6.329 0.610 50.000 ( 76 N | 76 CA | 76 C ) 117.901 111.140 6.762 3.482 250.000 ( 75 C | 76 N | 76 HN ) 111.186 119.249 -8.063 0.990 50.000 ( 82 CA | 82 CB | 82 CG ) 121.249 116.039 5.210 2.067 250.000 ( 87 N | 87 CA | 87 C ) 104.496 111.140 -6.644 3.361 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 113.966 120.002 -6.036 0.555 50.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.681 120.002 -5.321 0.431 50.000 ( 89 HN | 89 N | 89 CA ) 113.774 119.237 -5.463 0.455 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 12 RMS deviation= 1.079 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07919 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 12.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 173.999 180.000 6.001 1.097 100.000 0 ( 2 CA | 2 C | 3 N | 3 CA ) -174.636 180.000 -5.364 0.876 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 167.361 180.000 12.639 4.866 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 173.232 180.000 6.768 1.395 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -166.080 180.000 -13.920 5.902 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.969 180.000 -7.031 1.506 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 174.346 180.000 5.654 0.974 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 174.554 180.000 5.446 0.904 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 168.020 180.000 11.980 4.372 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -170.089 180.000 -9.911 2.992 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.327 180.000 6.673 1.357 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 174.031 180.000 5.969 1.085 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.776 180.000 -5.224 0.831 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) 173.298 180.000 6.702 1.368 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 174.891 180.000 5.109 0.795 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) 174.647 180.000 5.353 0.873 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 173.771 180.000 6.229 1.182 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 170.480 180.000 9.520 2.761 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 18 RMS deviation= 1.440 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.44049 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 18.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 4677 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4677 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 175002 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3669.292 grad(E)=2.720 E(BOND)=52.929 E(ANGL)=184.633 | | E(DIHE)=448.901 E(IMPR)=72.055 E(VDW )=-481.214 E(ELEC)=-3974.657 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=22.753 | | 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 | ------------------------------------------------------------------------------- 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 4677 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_10.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4677 current= 0 HEAP: maximum use= 2439355 current use= 822672 X-PLOR: total CPU time= 2713.9699 s X-PLOR: entry time at 00:05:13 27-Dec-04 X-PLOR: exit time at 00:50:29 27-Dec-04